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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:35:23 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0259129

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone

Description

Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone 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 small amount of articles have been published on Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pglu-his-pro-gly; gly-thyrotropin-releasing hormone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone 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


  Mrv1652309112123352D          

 30 32  0  0  0  0            999 V2000
   -2.1128   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -5.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -6.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -5.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -7.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -7.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931  -10.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000  -10.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356  -11.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -9.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -4.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -4.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -4.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -3.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
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 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 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
M  END

HMDB0259129
     RDKit          3D
Trh-gly
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6863    2.8494    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    1.8812    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.1458    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.5778    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.3213    0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0589    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1331    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.0310   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.7349   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.0083   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.8248   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.0440    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7382    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.7223    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.4278    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.7867    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.8525    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.6802    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -4.5744   -0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -4.3035   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.2979    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.1412    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.0865   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7618   -1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.3799   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.6245    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    3.0330    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.0720   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    4.1142   -2.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    1.7923   -1.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    3.0626    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5380   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -0.2053    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.1325    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.1733   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.7486   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.7627   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1415    1.7930   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.2757    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.5553    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.9949    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -3.7234    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -4.9119   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -2.8777    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.2801   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    2.0866   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    1.6183    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.9075    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    3.7532    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978    3.2041    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.3668   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 12  8  1  0
 21 17  1  0
 30 25  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 30 54  1  0
M  END


  Mrv1652309112123352D          

 30 32  0  0  0  0            999 V2000
   -2.1128   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -6.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -5.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1927   -6.4587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9378   -7.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774   -6.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -5.3968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5905   -6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3751   -6.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466   -5.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3003   -5.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2140   -4.5378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4071   -4.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9946   -5.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189   -7.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320   -8.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -7.8599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -9.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931  -10.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000  -10.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356  -11.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125   -9.5349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5253   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2398   -4.7363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8108   -4.7363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0964   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -4.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3326   -5.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -3.9113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  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  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 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
 21 23  1  0  0  0  0
 18 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 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
M  END
> <DATABASE_ID>
HMDB0259129

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N6O6/c25-14-4-3-11(22-14)16(28)23-12(6-10-7-19-9-21-10)18(30)24-5-1-2-13(24)17(29)20-8-15(26)27/h7,9,11-13H,1-6,8H2,(H,19,21)(H,20,29)(H,22,25)(H,23,28)(H,26,27)

> <INCHI_KEY>
CSVCLHYFVGHUCM-UHFFFAOYSA-N

> <FORMULA>
C18H24N6O6

> <MOLECULAR_WEIGHT>
420.426

> <EXACT_MASS>
420.175732517

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.6879666509954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidin-2-yl}formamido)acetic acid

> <ALOGPS_LOGP>
-1.83

> <JCHEM_LOGP>
-4.373946237315234

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.081970476698435

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7806011965301725

> <JCHEM_PKA_STRONGEST_BASIC>
6.7434558618565426

> <JCHEM_POLAR_SURFACE_AREA>
173.58999999999997

> <JCHEM_REFRACTIVITY>
100.73689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({1-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidin-2-yl}formamido)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259129
     RDKit          3D
Trh-gly
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6863    2.8494    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    1.8812    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.1458    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.5778    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.3213    0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0589    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1331    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.0310   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.7349   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.0083   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.8248   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.0440    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7382    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.7223    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.4278    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.7867    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.8525    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.6802    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -4.5744   -0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -4.3035   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.2979    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.1412    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.0865   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7618   -1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.3799   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.6245    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    3.0330    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.0720   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    4.1142   -2.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    1.7923   -1.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    3.0626    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5380   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -0.2053    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.1325    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.1733   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.7486   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.7627   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.7004   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7716   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.9129   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.7930   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.2757    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.5553    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.9949    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -3.7234    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -4.9119   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -2.8777    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.2801   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    2.0866   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    1.6183    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.9075    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    3.7532    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978    3.2041    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.3668   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 12  8  1  0
 21 17  1  0
 30 25  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 30 54  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      -3.944 -13.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.468 -12.056   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.714 -11.151   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.960 -12.056   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.484 -13.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.424 -11.580   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.745 -10.074   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -8.569 -12.611   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.033 -12.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.354 -10.629   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -11.761 -10.002   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0     -11.600  -8.471   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -10.093  -8.150   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -9.323  -9.484   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0      -8.249 -14.117   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -9.393 -15.148   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.858 -14.672   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -9.073 -16.654   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.666 -17.280   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.827 -18.812   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.333 -19.132   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -9.960 -20.539   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0     -10.103 -17.798   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      -4.714  -9.611   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -6.048  -8.841   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0      -3.380  -8.841   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -2.047  -9.611   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.713  -8.841   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.621  -9.611   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.713  -7.301   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   18                                                       
CONECT   24    3   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

COMPND    HMDB0259129
HETATM    1  O1  UNL     1       5.686   2.849   0.719  1.00  0.00           O  
HETATM    2  C1  UNL     1       6.557   1.881   0.777  1.00  0.00           C  
HETATM    3  O2  UNL     1       7.752   2.146   1.317  1.00  0.00           O  
HETATM    4  C2  UNL     1       6.102   0.578   0.252  1.00  0.00           C  
HETATM    5  N1  UNL     1       4.791   0.321   0.543  1.00  0.00           N  
HETATM    6  C3  UNL     1       3.466   0.059   0.867  1.00  0.00           C  
HETATM    7  O3  UNL     1       3.032  -0.133   1.979  1.00  0.00           O  
HETATM    8  C4  UNL     1       2.522   0.031  -0.231  1.00  0.00           C  
HETATM    9  C5  UNL     1       2.513  -0.735  -1.462  1.00  0.00           C  
HETATM   10  C6  UNL     1       1.300   0.008  -2.158  1.00  0.00           C  
HETATM   11  C7  UNL     1       0.634   0.825  -0.992  1.00  0.00           C  
HETATM   12  N2  UNL     1       1.141  -0.044   0.083  1.00  0.00           N  
HETATM   13  C8  UNL     1       0.409  -0.738   1.015  1.00  0.00           C  
HETATM   14  O4  UNL     1       0.852  -1.722   1.717  1.00  0.00           O  
HETATM   15  C9  UNL     1      -1.055  -0.428   1.321  1.00  0.00           C  
HETATM   16  C10 UNL     1      -1.647  -1.787   1.908  1.00  0.00           C  
HETATM   17  C11 UNL     1      -1.703  -2.853   0.908  1.00  0.00           C  
HETATM   18  C12 UNL     1      -0.818  -3.680   0.315  1.00  0.00           C  
HETATM   19  N3  UNL     1      -1.368  -4.574  -0.520  1.00  0.00           N  
HETATM   20  C13 UNL     1      -2.724  -4.303  -0.452  1.00  0.00           C  
HETATM   21  N4  UNL     1      -2.922  -3.298   0.379  1.00  0.00           N  
HETATM   22  N5  UNL     1      -1.925  -0.141   0.351  1.00  0.00           N  
HETATM   23  C14 UNL     1      -2.817  -0.087  -0.778  1.00  0.00           C  
HETATM   24  O5  UNL     1      -3.210  -0.762  -1.590  1.00  0.00           O  
HETATM   25  C15 UNL     1      -3.305   1.380  -0.782  1.00  0.00           C  
HETATM   26  C16 UNL     1      -4.280   1.625   0.363  1.00  0.00           C  
HETATM   27  C17 UNL     1      -4.764   3.033   0.047  1.00  0.00           C  
HETATM   28  C18 UNL     1      -4.544   3.072  -1.480  1.00  0.00           C  
HETATM   29  O6  UNL     1      -4.761   4.114  -2.172  1.00  0.00           O  
HETATM   30  N6  UNL     1      -4.073   1.792  -1.905  1.00  0.00           N  
HETATM   31  H1  UNL     1       8.231   3.063   1.366  1.00  0.00           H  
HETATM   32  H2  UNL     1       6.319   0.538  -0.863  1.00  0.00           H  
HETATM   33  H3  UNL     1       6.824  -0.205   0.646  1.00  0.00           H  
HETATM   34  H4  UNL     1       5.159  -0.132   1.812  1.00  0.00           H  
HETATM   35  H5  UNL     1       2.675   1.173  -0.655  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.333  -0.749  -2.134  1.00  0.00           H  
HETATM   37  H7  UNL     1       2.077  -1.763  -1.292  1.00  0.00           H  
HETATM   38  H8  UNL     1       0.606  -0.700  -2.550  1.00  0.00           H  
HETATM   39  H9  UNL     1       1.669   0.772  -2.856  1.00  0.00           H  
HETATM   40  H10 UNL     1      -0.400   0.913  -1.109  1.00  0.00           H  
HETATM   41  H11 UNL     1       1.141   1.793  -0.891  1.00  0.00           H  
HETATM   42  H12 UNL     1      -1.045   0.276   2.219  1.00  0.00           H  
HETATM   43  H13 UNL     1      -2.647  -1.555   2.279  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.902  -1.995   2.702  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.270  -3.723   0.444  1.00  0.00           H  
HETATM   46  H16 UNL     1      -3.421  -4.912  -1.058  1.00  0.00           H  
HETATM   47  H17 UNL     1      -3.830  -2.878   0.616  1.00  0.00           H  
HETATM   48  H18 UNL     1      -1.402  -1.280  -0.374  1.00  0.00           H  
HETATM   49  H19 UNL     1      -2.485   2.087  -0.648  1.00  0.00           H  
HETATM   50  H20 UNL     1      -3.771   1.618   1.323  1.00  0.00           H  
HETATM   51  H21 UNL     1      -5.106   0.908   0.334  1.00  0.00           H  
HETATM   52  H22 UNL     1      -4.055   3.753   0.520  1.00  0.00           H  
HETATM   53  H23 UNL     1      -5.798   3.204   0.293  1.00  0.00           H  
HETATM   54  H24 UNL     1      -4.285   1.367  -2.806  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   31
CONECT    4    5   32   33
CONECT    5    6   34
CONECT    6    7    7    8
CONECT    8    9   12   35
CONECT    9   10   36   37
CONECT   10   11   38   39
CONECT   11   12   40   41
CONECT   12   13
CONECT   13   14   14   15
CONECT   15   16   22   42
CONECT   16   17   43   44
CONECT   17   18   18   21
CONECT   18   19   45
CONECT   19   20   20
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   48
CONECT   23   24   24   25
CONECT   25   26   30   49
CONECT   26   27   50   51
CONECT   27   28   52   53
CONECT   28   29   29   30
CONECT   30   54
END

HMDB0259129
     RDKit          3D
Trh-gly
 54 56  0  0  0  0  0  0  0  0999 V2000
    5.6863    2.8494    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5574    1.8812    0.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    2.1458    1.3170 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021    0.5778    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.3213    0.5434 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    0.0589    0.8665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -0.1331    1.9791 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5224    0.0310   -0.2309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.7349   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2995    0.0083   -2.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    0.8248   -0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1414   -0.0440    0.0828 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094   -0.7382    1.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8521   -1.7223    1.7173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554   -0.4278    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6468   -1.7867    1.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -2.8525    0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -3.6802    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3683   -4.5744   -0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -4.3035   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9222   -3.2979    0.3795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9251   -0.1412    0.3507 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8167   -0.0865   -0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2104   -0.7618   -1.5903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3053    1.3799   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.6245    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642    3.0330    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5438    3.0720   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7607    4.1142   -2.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0734    1.7923   -1.9051 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2314    3.0626    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3193    0.5380   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8244   -0.2053    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -0.1325    1.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6749    1.1733   -0.6547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3331   -0.7486   -2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.7627   -1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6057   -0.7004   -2.5504 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689    0.7716   -2.8565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998    0.9129   -1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    1.7930   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    0.2757    2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6470   -1.5553    2.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -1.9949    2.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2704   -3.7234    0.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -4.9119   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298   -2.8777    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4020   -1.2801   -0.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4854    2.0866   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7714    1.6183    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1060    0.9075    0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0550    3.7532    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7978    3.2041    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    1.3668   -2.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 15 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
 28 30  1  0
 12  8  1  0
 21 17  1  0
 30 25  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 11 41  1  0
 15 42  1  0
 16 43  1  0
 16 44  1  0
 18 45  1  0
 20 46  1  0
 21 47  1  0
 22 48  1  0
 25 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 27 53  1  0
 30 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-({hydroxy[1-(2-{[hydroxy(5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidin-2-yl]methylidene}amino)acetate	HMDB

Chemical Formula

C₁₈H₂₄N₆O₆

Average Molecular Weight

420.426

Monoisotopic Molecular Weight

420.175732517

IUPAC Name

2-({1-[3-(1H-imidazol-5-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidin-2-yl}formamido)acetic acid

Traditional Name

({1-[3-(3H-imidazol-4-yl)-2-[(5-oxopyrrolidin-2-yl)formamido]propanoyl]pyrrolidin-2-yl}formamido)acetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1

InChI Identifier

InChI=1S/C18H24N6O6/c25-14-4-3-11(22-14)16(28)23-12(6-10-7-19-9-21-10)18(30)24-5-1-2-13(24)17(29)20-8-15(26)27/h7,9,11-13H,1-6,8H2,(H,19,21)(H,20,29)(H,22,25)(H,23,28)(H,26,27)

InChI Key

CSVCLHYFVGHUCM-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Histidine or derivatives
N-acyl-alpha-amino acid
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Imidazolyl carboxylic acid derivative
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
2-pyrrolidone
Pyrrolidone
Pyrrolidine
Azole
Heteroaromatic compound
Tertiary carboxylic acid amide
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Lactam
Azacycle
Organoheterocyclic compound
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-4.4	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	173.59 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	100.74 m³·mol⁻¹	ChemAxon
Polarizability	39.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	184.834	30932474
DeepCCS	[M-H]-	182.476	30932474
DeepCCS	[M-2H]-	216.665	30932474
DeepCCS	[M+Na]+	191.893	30932474
AllCCS	[M+H]+	194.4	32859911
AllCCS	[M+H-H2O]+	192.2	32859911
AllCCS	[M+NH4]+	196.4	32859911
AllCCS	[M+Na]+	197.0	32859911
AllCCS	[M-H]-	192.8	32859911
AllCCS	[M+Na-2H]-	193.0	32859911
AllCCS	[M+HCOO]-	193.2	32859911

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.	2.72 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6308 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.17 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	850.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	196.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	90.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	255.9 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	312.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	890.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	596.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	108.9 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	1009.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	213.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	240.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	422.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	565.2 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	287.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trh-gly	OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1	4570.0	Standard polar	33892256
Trh-gly	OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1	3215.1	Standard non polar	33892256
Trh-gly	OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCC(=O)N1	4319.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trh-gly,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3894.1	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3660.3	Standard non polar	33892256
Trh-gly,2TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	6042.5	Standard polar	33892256
Trh-gly,2TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3735.7	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3596.5	Standard non polar	33892256
Trh-gly,2TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	5761.0	Standard polar	33892256
Trh-gly,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	4064.6	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	3668.7	Standard non polar	33892256
Trh-gly,2TMS,isomer #2	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	6223.0	Standard polar	33892256
Trh-gly,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3914.6	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3617.8	Standard non polar	33892256
Trh-gly,2TMS,isomer #3	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	6062.3	Standard polar	33892256
Trh-gly,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3762.9	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3647.4	Standard non polar	33892256
Trh-gly,2TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5800.1	Standard polar	33892256
Trh-gly,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	4044.4	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	3686.1	Standard non polar	33892256
Trh-gly,2TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1	6084.2	Standard polar	33892256
Trh-gly,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3879.4	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3632.7	Standard non polar	33892256
Trh-gly,2TMS,isomer #6	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5936.2	Standard polar	33892256
Trh-gly,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3734.9	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3658.3	Standard non polar	33892256
Trh-gly,2TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5719.0	Standard polar	33892256
Trh-gly,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4060.6	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3654.2	Standard non polar	33892256
Trh-gly,2TMS,isomer #8	C[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	6149.6	Standard polar	33892256
Trh-gly,2TMS,isomer #9	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3929.8	Semi standard non polar	33892256
Trh-gly,2TMS,isomer #9	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	3652.8	Standard non polar	33892256
Trh-gly,2TMS,isomer #9	C[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5916.2	Standard polar	33892256
Trh-gly,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3950.3	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	3688.2	Standard non polar	33892256
Trh-gly,3TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C	5690.8	Standard polar	33892256
Trh-gly,3TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3848.8	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	3668.9	Standard non polar	33892256
Trh-gly,3TMS,isomer #10	C[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C	5441.5	Standard polar	33892256
Trh-gly,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	3771.6	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	3620.0	Standard non polar	33892256
Trh-gly,3TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	5527.4	Standard polar	33892256
Trh-gly,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3666.0	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3659.5	Standard non polar	33892256
Trh-gly,3TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5331.3	Standard polar	33892256
Trh-gly,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3959.4	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3670.6	Standard non polar	33892256
Trh-gly,3TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5711.3	Standard polar	33892256
Trh-gly,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3872.3	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3680.4	Standard non polar	33892256
Trh-gly,3TMS,isomer #5	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5493.2	Standard polar	33892256
Trh-gly,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3655.3	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3607.6	Standard non polar	33892256
Trh-gly,3TMS,isomer #6	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5330.0	Standard polar	33892256
Trh-gly,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3948.2	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	3703.7	Standard non polar	33892256
Trh-gly,3TMS,isomer #7	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C	5578.2	Standard polar	33892256
Trh-gly,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3845.7	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	3718.9	Standard non polar	33892256
Trh-gly,3TMS,isomer #8	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C	5402.2	Standard polar	33892256
Trh-gly,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3644.3	Semi standard non polar	33892256
Trh-gly,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3635.8	Standard non polar	33892256
Trh-gly,3TMS,isomer #9	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5250.0	Standard polar	33892256
Trh-gly,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	3857.1	Semi standard non polar	33892256
Trh-gly,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	3701.2	Standard non polar	33892256
Trh-gly,4TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C)[Si](C)(C)C	5216.0	Standard polar	33892256
Trh-gly,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3780.8	Semi standard non polar	33892256
Trh-gly,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3733.7	Standard non polar	33892256
Trh-gly,4TMS,isomer #2	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5050.9	Standard polar	33892256
Trh-gly,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3606.6	Semi standard non polar	33892256
Trh-gly,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3646.0	Standard non polar	33892256
Trh-gly,4TMS,isomer #3	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4857.2	Standard polar	33892256
Trh-gly,4TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3784.6	Semi standard non polar	33892256
Trh-gly,4TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3699.1	Standard non polar	33892256
Trh-gly,4TMS,isomer #4	C[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5047.8	Standard polar	33892256
Trh-gly,4TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3771.6	Semi standard non polar	33892256
Trh-gly,4TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3742.4	Standard non polar	33892256
Trh-gly,4TMS,isomer #5	C[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4971.6	Standard polar	33892256
Trh-gly,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3735.3	Semi standard non polar	33892256
Trh-gly,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3755.6	Standard non polar	33892256
Trh-gly,5TMS,isomer #1	C[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4646.5	Standard polar	33892256
Trh-gly,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4361.5	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4004.1	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5838.2	Standard polar	33892256
Trh-gly,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4273.4	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	3938.4	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5630.0	Standard polar	33892256
Trh-gly,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	4561.3	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	4039.1	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	5985.4	Standard polar	33892256
Trh-gly,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4407.4	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3968.5	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5828.5	Standard polar	33892256
Trh-gly,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4331.3	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3995.8	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	5663.2	Standard polar	33892256
Trh-gly,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	4508.2	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	4044.6	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1	5885.7	Standard polar	33892256
Trh-gly,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4353.4	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3971.3	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5734.4	Standard polar	33892256
Trh-gly,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4276.7	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	3997.8	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	5590.5	Standard polar	33892256
Trh-gly,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4536.5	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4021.4	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(C(=O)C1CCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5912.8	Standard polar	33892256
Trh-gly,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4457.6	Semi standard non polar	33892256
Trh-gly,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	4029.9	Standard non polar	33892256
Trh-gly,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O	5753.7	Standard polar	33892256
Trh-gly,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4629.4	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4219.9	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5468.7	Standard polar	33892256
Trh-gly,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4579.8	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	4198.7	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1C(=O)CCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)NCC(=O)O)[Si](C)(C)C(C)(C)C	5294.8	Standard polar	33892256
Trh-gly,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4496.6	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4113.8	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5324.5	Standard polar	33892256
Trh-gly,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4423.3	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4146.1	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5197.6	Standard polar	33892256
Trh-gly,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4678.7	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4201.7	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5461.1	Standard polar	33892256
Trh-gly,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4606.3	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4217.3	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	5323.6	Standard polar	33892256
Trh-gly,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4424.3	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4097.8	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5197.4	Standard polar	33892256
Trh-gly,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4640.1	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4218.5	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5376.9	Standard polar	33892256
Trh-gly,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4561.8	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	4243.7	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C	5267.2	Standard polar	33892256
Trh-gly,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4388.2	Semi standard non polar	33892256
Trh-gly,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4119.9	Standard non polar	33892256
Trh-gly,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5147.4	Standard polar	33892256
Trh-gly,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4751.1	Semi standard non polar	33892256
Trh-gly,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4360.7	Standard non polar	33892256
Trh-gly,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5073.1	Standard polar	33892256
Trh-gly,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4693.8	Semi standard non polar	33892256
Trh-gly,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4395.2	Standard non polar	33892256
Trh-gly,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4967.7	Standard polar	33892256
Trh-gly,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4557.1	Semi standard non polar	33892256
Trh-gly,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4267.3	Standard non polar	33892256
Trh-gly,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(=O)CN(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4803.1	Standard polar	33892256
Trh-gly,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4707.3	Semi standard non polar	33892256
Trh-gly,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4357.5	Standard non polar	33892256
Trh-gly,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4971.6	Standard polar	33892256
Trh-gly,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4698.5	Semi standard non polar	33892256
Trh-gly,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4380.2	Standard non polar	33892256
Trh-gly,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(CC(=O)O)C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4938.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (Non-derivatized) - 70eV, Positive	splash10-01c0-7359000000-c636788c03915573c55d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-11-05	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

2627449

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3382294

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 Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone (HMDB0259129)

MOL for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

3D MOL for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

3D SDF for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

3D-SDF for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

PDB for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

3D PDB for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

SMILES for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

INCHI for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

Structure for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

3D Structure for HMDB0259129 (Pglu-his-pro-gly; Gly-thyrotropin-releasing hormone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra