Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Show more...Show more...Show more...Show more...

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2013-05-09 20:53:07 UTC

Update Date

2022-03-07 03:17:38 UTC

HMDB ID

HMDB0060080

Secondary Accession Numbers

HMDB60080

Metabolite Identification

Common Name

Thyrotropin releasing hormone

Description

Thyrotropin releasing hormone, also known as TRH or protirelin, belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane. Thyrotropin releasing hormone is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02251204042D          

 29 31  0  0  1  0            999 V2000
   -1.5956   -1.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.7149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3845    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -3.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
  4 27  1  1  0  0  0
 11 28  1  6  0  0  0
 21 29  1  1  0  0  0
M  END

HMDB0060080
     RDKit          3D
Thyrotropin releasing hormone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.2227   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -1.6422   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -2.6980   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.8268    0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6007   -0.0790    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.3637    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4192    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.1834    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.0892    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.3076    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.8611    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2340    1.9440   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    1.5836   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.4321   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.7012   -4.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    2.0263   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.5690   -3.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.1220    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.1134    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.7586    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -0.6352    1.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3538   -2.1103    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -2.8209    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -1.7648    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.9690    4.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.4890    2.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -1.8177   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.2147   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.4894    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -0.0977    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.4309   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    2.0626    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.4626   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3830    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    2.3393    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.3512    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    2.6900   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.5188   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.5481   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    2.5794   -5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.5969   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.4061   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.2849    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.4023    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.3068    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -3.1757    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.6368    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.4043    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  4  1  0
 17 13  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  1
 12 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
M  END

  Mrv0541 02251204042D          

 29 31  0  0  1  0            999 V2000
   -1.5956   -1.7768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -0.7149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3845    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7425   -2.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7425   -3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -3.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582   -4.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -4.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7257   -3.3392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -2.0248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -2.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1714   -3.2623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859   -2.0248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9721   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0121   -1.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396   -2.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.3794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -2.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.8533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 19  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 26  1  0  0  0  0
  4 27  1  1  0  0  0
 11 28  1  6  0  0  0
 21 29  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060080

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

> <INCHI_KEY>
XNSAINXGIQZQOO-SRVKXCTJSA-N

> <FORMULA>
C16H22N6O4

> <MOLECULAR_WEIGHT>
362.3837

> <EXACT_MASS>
362.170253222

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13091441510394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.267828730666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.051978143710429

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150831824623278

> <JCHEM_PKA_STRONGEST_BASIC>
6.742986390652123

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
89.75559999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060080
     RDKit          3D
Thyrotropin releasing hormone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.2227   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -1.6422   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -2.6980   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.8268    0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6007   -0.0790    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.3637    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4192    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.1834    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.0892    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.3076    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.8611    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2340    1.9440   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    1.5836   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.4321   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.7012   -4.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    2.0263   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.5690   -3.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.1220    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.1134    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.7586    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -0.6352    1.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3538   -2.1103    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -2.8209    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -1.7648    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.9690    4.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.4890    2.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -1.8177   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.2147   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.4894    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -0.0977    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.4309   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    2.0626    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.4626   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3830    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    2.3393    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.3512    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    2.6900   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.5188   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.5481   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    2.5794   -5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.5969   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.4061   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.2849    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.4023    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.3068    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -3.1757    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.6368    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.4043    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  4  1  0
 17 13  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  1
 12 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  N   UNK     0      -2.978  -3.317   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -2.658  -1.810   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.803  -0.780   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -1.194  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.718   0.130   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.822   0.130   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.298  -1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.052  -2.240   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.052  -3.780   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.281  -4.550   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.386  -4.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.386  -6.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.052  -6.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.109  -8.391   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.615  -8.711   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      -2.385  -7.378   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.355  -6.233   0.000  0.00  0.00           N+0
HETATM   18  N   UNK     0       2.720  -3.780   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       4.053  -4.550   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.053  -6.090   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.387  -3.780   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.548  -2.248   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.054  -1.928   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.824  -3.261   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.356  -3.423   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       6.794  -4.406   0.000  0.00  0.00           N+0
HETATM   27  H   UNK     0      -2.600  -0.708   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.720  -5.320   0.000  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.881  -3.459   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    8   27                                             
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    4    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18   28                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   11   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26   29                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   21                                                       
CONECT   27    4                                                            
CONECT   28   11                                                            
CONECT   29   21                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0060080
HETATM    1  N1  UNL     1      -2.405  -1.223  -1.865  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.222  -1.642  -0.810  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.885  -2.698  -0.948  1.00  0.00           O  
HETATM    4  C2  UNL     1      -3.289  -0.827   0.443  1.00  0.00           C  
HETATM    5  C3  UNL     1      -4.601  -0.079   0.482  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.203   1.364   0.106  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.864   1.419   0.875  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.278   0.183   0.519  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.902  -0.089   0.284  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.541  -1.308   0.018  1.00  0.00           O  
HETATM   11  C7  UNL     1       0.217   0.861   0.308  1.00  0.00           C  
HETATM   12  C8  UNL     1       0.234   1.944  -0.691  1.00  0.00           C  
HETATM   13  C9  UNL     1       0.264   1.584  -2.108  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.297   0.432  -2.813  1.00  0.00           C  
HETATM   15  N3  UNL     1       0.316   0.701  -4.125  1.00  0.00           N  
HETATM   16  C11 UNL     1       0.296   2.026  -4.256  1.00  0.00           C  
HETATM   17  N4  UNL     1       0.265   2.569  -3.059  1.00  0.00           N  
HETATM   18  N5  UNL     1       1.489   0.122   0.293  1.00  0.00           N  
HETATM   19  C12 UNL     1       2.352   0.113   1.393  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.026   0.759   2.423  1.00  0.00           O  
HETATM   21  C13 UNL     1       3.633  -0.635   1.367  1.00  0.00           C  
HETATM   22  C14 UNL     1       3.354  -2.110   1.203  1.00  0.00           C  
HETATM   23  C15 UNL     1       4.306  -2.821   2.141  1.00  0.00           C  
HETATM   24  C16 UNL     1       4.690  -1.765   3.116  1.00  0.00           C  
HETATM   25  O4  UNL     1       5.255  -1.969   4.223  1.00  0.00           O  
HETATM   26  N6  UNL     1       4.327  -0.489   2.621  1.00  0.00           N  
HETATM   27  H1  UNL     1      -1.728  -1.818  -2.392  1.00  0.00           H  
HETATM   28  H2  UNL     1      -2.426  -0.215  -2.216  1.00  0.00           H  
HETATM   29  H3  UNL     1      -3.300  -1.489   1.341  1.00  0.00           H  
HETATM   30  H4  UNL     1      -5.094  -0.098   1.462  1.00  0.00           H  
HETATM   31  H5  UNL     1      -5.228  -0.431  -0.342  1.00  0.00           H  
HETATM   32  H6  UNL     1      -4.932   2.063   0.523  1.00  0.00           H  
HETATM   33  H7  UNL     1      -4.000   1.463  -0.967  1.00  0.00           H  
HETATM   34  H8  UNL     1      -3.219   1.383   1.966  1.00  0.00           H  
HETATM   35  H9  UNL     1      -2.339   2.339   0.688  1.00  0.00           H  
HETATM   36  H10 UNL     1       0.184   1.351   1.321  1.00  0.00           H  
HETATM   37  H11 UNL     1      -0.531   2.690  -0.545  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.214   2.519  -0.520  1.00  0.00           H  
HETATM   39  H13 UNL     1       0.305  -0.548  -2.417  1.00  0.00           H  
HETATM   40  H14 UNL     1       0.304   2.579  -5.194  1.00  0.00           H  
HETATM   41  H15 UNL     1       0.244   3.597  -2.885  1.00  0.00           H  
HETATM   42  H16 UNL     1       1.748  -0.406  -0.560  1.00  0.00           H  
HETATM   43  H17 UNL     1       4.283  -0.285   0.514  1.00  0.00           H  
HETATM   44  H18 UNL     1       3.503  -2.402   0.141  1.00  0.00           H  
HETATM   45  H19 UNL     1       2.306  -2.307   1.510  1.00  0.00           H  
HETATM   46  H20 UNL     1       5.227  -3.176   1.620  1.00  0.00           H  
HETATM   47  H21 UNL     1       3.806  -3.637   2.702  1.00  0.00           H  
HETATM   48  H22 UNL     1       4.543   0.404   3.111  1.00  0.00           H  
CONECT    1    2   27   28
CONECT    2    3    3    4
CONECT    4    5    8   29
CONECT    5    6   30   31
CONECT    6    7   32   33
CONECT    7    8   34   35
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   36
CONECT   12   13   37   38
CONECT   13   14   14   17
CONECT   14   15   39
CONECT   15   16   16
CONECT   16   17   40
CONECT   17   41
CONECT   18   19   42
CONECT   19   20   20   21
CONECT   21   22   26   43
CONECT   22   23   44   45
CONECT   23   24   46   47
CONECT   24   25   25   26
CONECT   26   48
END

HMDB0060080
     RDKit          3D
Thyrotropin releasing hormone
 48 50  0  0  0  0  0  0  0  0999 V2000
   -2.4047   -1.2227   -1.8647 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2224   -1.6422   -0.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -2.6980   -0.9482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2890   -0.8268    0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6007   -0.0790    0.4820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2026    1.3637    0.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644    1.4192    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    0.1834    0.5188 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023   -0.0892    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -1.3076    0.0181 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.8611    0.3084 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2340    1.9440   -0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2643    1.5836   -2.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2969    0.4321   -2.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3164    0.7012   -4.1253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961    2.0263   -4.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    2.5690   -3.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4886    0.1220    0.2930 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3524    0.1134    1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0263    0.7586    2.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -0.6352    1.3675 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3538   -2.1103    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3062   -2.8209    2.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6899   -1.7648    3.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2554   -1.9690    4.2226 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272   -0.4890    2.6209 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282   -1.8177   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261   -0.2147   -2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3003   -1.4894    1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0935   -0.0977    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2280   -0.4309   -0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320    2.0626    0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0004    1.4626   -0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194    1.3830    1.9662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391    2.3393    0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.3512    1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315    2.6900   -0.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.5188   -0.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053   -0.5481   -2.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3038    2.5794   -5.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439    3.5969   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -0.4061   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.2849    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5025   -2.4023    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.3068    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -3.1757    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -3.6368    2.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5435    0.4043    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
  8  4  1  0
 17 13  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  1
  5 30  1  0
  5 31  1  0
  6 32  1  0
  6 33  1  0
  7 34  1  0
  7 35  1  0
 11 36  1  1
 12 37  1  0
 12 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 21 43  1  6
 22 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
L-Pyroglutamyl-L-histidyl-L-prolineamide	ChEBI
Thyroliberin	ChEBI
Thyrotropic releasing hormone	ChEBI
Thyrotropic-releasing factor	ChEBI
Thyrotropin-releasing factor	ChEBI
TRH	ChEBI
TSH-Releasing factor	ChEBI
TSH-Releasing hormone	ChEBI
Protirelin	Kegg
Relefact TRH	Kegg
Abbott brand OF protirelin	HMDB
Abbott-38579	HMDB
Antepan	HMDB
Aventis brand OF protirelin	HMDB
Novartis brand OF protirelin	HMDB
Proterelin tartrate	HMDB
Proterelin tartrate hydrate	HMDB
Protirelin abbott brand	HMDB
Protirelin aventis brand	HMDB
Stimu TSH	HMDB
Tartrate hydrate, proterelin	HMDB
Thypinone	HMDB
Abbott 38579	HMDB
Protirelin tartrate (1:1)	HMDB
TRH Ferring	HMDB
TRH Prem	HMDB
Thyrotropin-releasing hormone	HMDB
Thyrotropin-releasing hormone tartrate	HMDB
Abbott38579	HMDB
Ferring brand OF protirelin	HMDB
Henning berlin brand OF protirelin	HMDB
Hydrate, proterelin tartrate	HMDB
Merck brand OF protirelin	HMDB
Prem, TRH	HMDB
Protirelin ferring brand	HMDB
Protirelin merck brand	HMDB
Stimu-TSH	HMDB
Thyroliberin TRH merck	HMDB
Thyrotropin releasing factor	HMDB
Protirelin novartis brand	HMDB
StimuTSH	HMDB
TRH, Relefact	HMDB
Thyrotropin releasing hormone tartrate	HMDB
Thyrotropin releasing hormone	ChEBI

Chemical Formula

C₁₆H₂₂N₆O₄

Average Molecular Weight

362.3837

Monoisotopic Molecular Weight

362.170253222

IUPAC Name

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

Traditional Name

(2S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O

InChI Identifier

InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1

InChI Key

XNSAINXGIQZQOO-SRVKXCTJSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as estrogens and derivatives. These are steroids with a structure containing a 3-hydroxylated estrane.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Estrane steroids

Direct Parent

Estrogens and derivatives

Alternative Parents

Substituents

Estrogen-skeleton
3-oxosteroid
Hydroxysteroid
Oxosteroid
17-hydroxysteroid
2-oxosteroid
Cyclic alcohol
Cyclic ketone
Ketone
Secondary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0060080)

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

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M-H]-	Not Available	185.4	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001776
[M+H]+	Not Available	180.1	http://allccs.zhulab.cn/database/detail?ID=AllCCS00001776

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	-2.3	ALOGPS
logP	-3.3	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.15	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	89.76 m³·mol⁻¹	ChemAxon
Polarizability	35.13 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
DarkChem	[M+H]+	183.5	31661259
DarkChem	[M-H]-	181.085	31661259
DeepCCS	[M+H]+	172.018	30932474
DeepCCS	[M-H]-	169.623	30932474
DeepCCS	[M-2H]-	202.785	30932474
DeepCCS	[M+Na]+	177.931	30932474
AllCCS	[M+H]+	183.1	32859911
AllCCS	[M+H-H2O]+	180.4	32859911
AllCCS	[M+NH4]+	185.5	32859911
AllCCS	[M+Na]+	186.2	32859911
AllCCS	[M-H]-	182.4	32859911
AllCCS	[M+Na-2H]-	182.2	32859911
AllCCS	[M+HCOO]-	182.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Thyrotropin releasing hormone	[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O	3952.7	Standard polar	33892256
Thyrotropin releasing hormone	[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O	3687.2	Standard non polar	33892256
Thyrotropin releasing hormone	[H][C@@](CC1=CN=CN1)(NC(=O)[C@]1([H])CCC(=O)N1)C(=O)N1CCC[C@@]1([H])C(N)=O	3969.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Thyrotropin releasing hormone,1TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	3467.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	3393.8	Standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #1	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	6029.4	Standard polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	3558.1	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	3318.2	Standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	6194.5	Standard polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3440.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3229.8	Standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #3	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	6112.7	Standard polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3298.5	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3264.3	Standard non polar	33892256
Thyrotropin releasing hormone,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	5947.7	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3477.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3446.9	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	5632.1	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	3560.7	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	3359.7	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #2	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	5757.5	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3424.4	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3322.4	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #3	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	5625.1	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	3284.8	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	3370.2	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	5401.0	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3525.6	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3289.4	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #5	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	5837.5	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3396.4	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3300.3	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	5718.4	Standard polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3196.2	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3206.6	Standard non polar	33892256
Thyrotropin releasing hormone,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	5650.5	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3585.5	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3456.7	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	5272.6	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #2	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3396.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #2	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3389.3	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #2	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5143.8	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3313.6	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3439.9	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4960.1	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3498.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	3371.5	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C	5274.2	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	3407.0	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	3391.7	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #5	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C	5072.9	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3223.7	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3325.2	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #6	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4925.6	Standard polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3338.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	3305.1	Standard non polar	33892256
Thyrotropin releasing hormone,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C	5359.4	Standard polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3530.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3461.9	Standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #1	C[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4794.5	Standard polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3455.6	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3495.0	Standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4617.6	Standard polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3291.0	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3406.4	Standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4418.5	Standard polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3362.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3408.2	Standard non polar	33892256
Thyrotropin releasing hormone,4TMS,isomer #4	C[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4585.4	Standard polar	33892256
Thyrotropin releasing hormone,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3452.6	Semi standard non polar	33892256
Thyrotropin releasing hormone,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3506.5	Standard non polar	33892256
Thyrotropin releasing hormone,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4171.1	Standard polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	3697.5	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	3579.5	Standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1	5898.6	Standard polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	3798.1	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	3520.8	Standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O	6126.9	Standard polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3659.0	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3441.4	Standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	6000.9	Standard polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3580.7	Semi standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	3469.6	Standard non polar	33892256
Thyrotropin releasing hormone,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O	5869.3	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3880.8	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3792.1	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5471.5	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	4021.8	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	3739.1	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1	5531.9	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3852.1	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3669.7	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5406.9	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	3763.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	3711.9	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	5214.6	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3980.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3678.9	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	5642.7	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3882.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	3697.1	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O	5528.9	Standard polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	3702.8	Semi standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	3581.7	Standard non polar	33892256
Thyrotropin releasing hormone,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	5472.4	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4219.5	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3989.0	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5059.7	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4070.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3868.1	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4934.7	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3978.3	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3916.6	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4773.1	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	4167.0	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	3901.0	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1)[Si](C)(C)C(C)(C)C	5037.8	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	4070.2	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	3926.5	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C	4864.5	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3872.1	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3806.5	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=C[NH]1)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4765.6	Standard polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	4020.7	Semi standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	3854.1	Standard non polar	33892256
Thyrotropin releasing hormone,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(N)=O)[Si](C)(C)C(C)(C)C	5161.4	Standard polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4389.9	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4122.5	Standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)[C@@H]1CCC(=O)N1)[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4669.3	Standard polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4308.1	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4159.4	Standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N[C@@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4535.2	Standard polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4153.2	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4024.8	Standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC[C@H]1C(=O)N([C@@H](CC1=CN=C[NH]1)C(=O)N1CCC[C@H]1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4388.4	Standard polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4187.5	Semi standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4069.9	Standard non polar	33892256
Thyrotropin releasing hormone,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)[C@@H]1CCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4540.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Thyrotropin releasing hormone GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9132000000-49fa8da4e6762d408997	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 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 - Thyrotropin releasing hormone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Negative-QTOF	splash10-0ika-0196000000-afe7149844b51b017ffe	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Negative-QTOF	splash10-0uxr-2890000000-b54b008a540dfef60574	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Negative-QTOF	splash10-06e9-4900000000-ee9272d8925098115bfd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 35V, Negative-QTOF	splash10-0uxr-1980000000-71c7b1b1167912a394e4	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Positive-QTOF	splash10-03di-0229000000-07452232680491a34370	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Positive-QTOF	splash10-03k9-4910000000-36df0cdebfe4ff6da0c5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Positive-QTOF	splash10-00xs-0590000000-a869c0d113c010b718fa	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Positive-QTOF	splash10-03di-4900000000-4508511e6a002d601f08	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 35V, Positive-QTOF	splash10-00xs-1690000000-48f23b21f382fe83e1ec	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Positive-QTOF	splash10-03k9-7900000000-c0fe7f08cbc139f31fc5	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Positive-QTOF	splash10-02mj-1794000000-14f46bfee6df7d4a5a00	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Positive-QTOF	splash10-0229-3960000000-af2ed02667f34a7fcac6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Positive-QTOF	splash10-03di-0139000000-3e36ea4f46eaffc55495	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Positive-QTOF	splash10-00xs-0790000000-099b2f8d353b67c2e883	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Positive-QTOF	splash10-0ika-2369000000-319ede954f3ced479d6e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Positive-QTOF	splash10-001i-9582000000-bdc5d7fba5104a9bcfe8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Positive-QTOF	splash10-00lr-9400000000-32c92be7b84a0dc3663b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Negative-QTOF	splash10-03di-1129000000-e58ba2209f3459479f64	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Negative-QTOF	splash10-03di-6968000000-2fff001bc2b3c86f57d8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Negative-QTOF	splash10-0006-9411000000-a08e549b33f1b6a81063	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Positive-QTOF	splash10-03di-0009000000-696431d5c8a5cf963eca	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Positive-QTOF	splash10-044i-4439000000-6797de0104dd10461c61	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 40V, Positive-QTOF	splash10-03dj-9812000000-16c08d58395f971c0c3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 10V, Negative-QTOF	splash10-03di-0019000000-f097eb2b9e44187f9db3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Thyrotropin releasing hormone 20V, Negative-QTOF	splash10-0006-9762000000-3dbee1b2272386f8656e	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)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB09421

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB023753

KNApSAcK ID

Not Available

Chemspider ID

554166

KEGG Compound ID

C03958

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Protirelin

METLIN ID

Not Available

PubChem Compound

638678

PDB ID

Not Available

ChEBI ID

35940

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

Thiele I, Swainston N, Fleming RM, Hoppe A, Sahoo S, Aurich MK, Haraldsdottir H, Mo ML, Rolfsson O, Stobbe MD, Thorleifsson SG, Agren R, Bolling C, Bordel S, Chavali AK, Dobson P, Dunn WB, Endler L, Hala D, Hucka M, Hull D, Jameson D, Jamshidi N, Jonsson JJ, Juty N, Keating S, Nookaew I, Le Novere N, Malys N, Mazein A, Papin JA, Price ND, Selkov E Sr, Sigurdsson MI, Simeonidis E, Sonnenschein N, Smallbone K, Sorokin A, van Beek JH, Weichart D, Goryanin I, Nielsen J, Westerhoff HV, Kell DB, Mendes P, Palsson BO: A community-driven global reconstruction of human metabolism. Nat Biotechnol. 2013 May;31(5):419-25. doi: 10.1038/nbt.2488. Epub 2013 Mar 3. [PubMed:23455439 ]

Showing metabocard for Thyrotropin releasing hormone (HMDB0060080)

MOL for HMDB0060080 (Thyrotropin releasing hormone)

3D MOL for HMDB0060080 (Thyrotropin releasing hormone)

3D SDF for HMDB0060080 (Thyrotropin releasing hormone)

3D-SDF for HMDB0060080 (Thyrotropin releasing hormone)

PDB for HMDB0060080 (Thyrotropin releasing hormone)

3D PDB for HMDB0060080 (Thyrotropin releasing hormone)

SMILES for HMDB0060080 (Thyrotropin releasing hormone)

INCHI for HMDB0060080 (Thyrotropin releasing hormone)

Structure for HMDB0060080 (Thyrotropin releasing hormone)

3D Structure for HMDB0060080 (Thyrotropin releasing hormone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra