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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:13:29 UTC

Update Date

2021-09-26 23:09:02 UTC

HMDB ID

HMDB0254777

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide

Description

Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide, also known as pyro-aad-his-TZL-NH2, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review very few articles have been published on Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyro(l-alpha-aminoadipyl)-l-histidyl-l-thiazolidine-4-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 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


  Mrv1652309112116132D          

 27 29  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    4.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END

HMDB0254777
     RDKit          3D
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.3152   -1.6116   -1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.9450   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    0.0538   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.4307   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.8586   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.4769    1.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6830    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.6352   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.0995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0633   -1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    0.9022    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    2.3708    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    2.6491    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.7396    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    3.0212    0.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.1090    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.8774    2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    0.9359   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.5759    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.2149    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.6254   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -0.2855   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.7390   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.1256    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.5623    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    0.2370    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2975   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -2.3594   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.4778   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -3.3386   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -3.4310   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.4500    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.0656    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.4943    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    2.7250   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    2.8815    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.6060   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.3289    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    2.8923    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.2269   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    1.6537   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.1075   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.0756   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.3639   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.9082   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -1.8730   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -3.0844   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.9571    0.8239 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  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 17 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 27 49  1  0
M  END


  Mrv1652309112116132D          

 27 29  0  0  0  0            999 V2000
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    4.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0202    3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    3.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.0320    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    0.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    1.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796    0.4555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 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  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254777

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)

> <INCHI_KEY>
OGUDACTYCTVDNZ-UHFFFAOYSA-N

> <FORMULA>
C16H22N6O4S

> <MOLECULAR_WEIGHT>
394.45

> <EXACT_MASS>
394.142324386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.137216433857695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(4-carbamoyl-1,3-thiazolidin-3-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

> <ALOGPS_LOGP>
-1.90

> <JCHEM_LOGP>
-2.962856218333333

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.030587766194913

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.130838104832957

> <JCHEM_PKA_STRONGEST_BASIC>
6.742986174497747

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
97.11639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(4-carbamoyl-1,3-thiazolidin-3-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254777
     RDKit          3D
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.3152   -1.6116   -1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.9450   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    0.0538   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.4307   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.8586   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.4769    1.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6830    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.6352   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.0995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0633   -1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    0.9022    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    2.3708    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    2.6491    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.7396    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    3.0212    0.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.1090    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.8774    2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    0.9359   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.5759    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.2149    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.6254   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -0.2855   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.7390   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.1256    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.5623    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    0.2370    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2975   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -2.3594   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.4778   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -3.3386   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -3.4310   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.4500    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.0656    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.4943    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    2.7250   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    2.8815    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.6060   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.3289    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    2.8923    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.2269   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    1.6537   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.1075   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.0756   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.3639   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.9082   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -1.8730   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -3.0844   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.9571    0.8239 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  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 17 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 27 49  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      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -4.001   2.310   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.335   0.000   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.495   8.462   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       3.001   8.782   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       3.771   7.448   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.741   6.304   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.088   1.405   0.000  0.00  0.00           C+0
HETATM   22  S   UNK     0       0.564  -0.060   0.000  0.00  0.00           S+0
HETATM   23  C   UNK     0       2.104  -0.060   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.580   1.405   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.044   1.881   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.364   3.387   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.189   0.850   0.000  0.00  0.00           N+0
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    1                                                       
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20   25                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

COMPND    HMDB0254777
HETATM    1  N1  UNL     1      -5.315  -1.612  -1.437  1.00  0.00           N  
HETATM    2  C1  UNL     1      -4.246  -0.945  -0.728  1.00  0.00           C  
HETATM    3  O1  UNL     1      -4.557   0.054  -0.049  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.859  -1.431  -0.812  1.00  0.00           C  
HETATM    5  C3  UNL     1      -2.833  -2.859  -0.247  1.00  0.00           C  
HETATM    6  S1  UNL     1      -2.684  -2.477   1.519  1.00  0.00           S  
HETATM    7  C4  UNL     1      -2.301  -0.683   1.345  1.00  0.00           C  
HETATM    8  N2  UNL     1      -1.960  -0.635  -0.044  1.00  0.00           N  
HETATM    9  C5  UNL     1      -0.844   0.100  -0.580  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.609   0.063  -1.811  1.00  0.00           O  
HETATM   11  C6  UNL     1       0.055   0.902   0.267  1.00  0.00           C  
HETATM   12  C7  UNL     1      -0.337   2.371   0.323  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.665   2.649   0.838  1.00  0.00           C  
HETATM   14  C9  UNL     1      -2.819   2.740   0.095  1.00  0.00           C  
HETATM   15  N3  UNL     1      -3.805   3.021   0.965  1.00  0.00           N  
HETATM   16  C10 UNL     1      -3.312   3.109   2.212  1.00  0.00           C  
HETATM   17  N4  UNL     1      -1.995   2.877   2.117  1.00  0.00           N  
HETATM   18  N5  UNL     1       1.356   0.936  -0.454  1.00  0.00           N  
HETATM   19  C11 UNL     1       2.550   0.576   0.201  1.00  0.00           C  
HETATM   20  O3  UNL     1       2.545   0.215   1.417  1.00  0.00           O  
HETATM   21  C12 UNL     1       3.825   0.625  -0.557  1.00  0.00           C  
HETATM   22  C13 UNL     1       3.743  -0.286  -1.769  1.00  0.00           C  
HETATM   23  C14 UNL     1       3.728  -1.739  -1.347  1.00  0.00           C  
HETATM   24  C15 UNL     1       5.009  -2.055  -0.643  1.00  0.00           C  
HETATM   25  C16 UNL     1       5.184  -1.126   0.511  1.00  0.00           C  
HETATM   26  O4  UNL     1       5.590  -1.562   1.632  1.00  0.00           O  
HETATM   27  N6  UNL     1       4.890   0.237   0.327  1.00  0.00           N  
HETATM   28  H1  UNL     1      -5.516  -1.298  -2.428  1.00  0.00           H  
HETATM   29  H2  UNL     1      -5.845  -2.359  -0.972  1.00  0.00           H  
HETATM   30  H3  UNL     1      -2.526  -1.478  -1.899  1.00  0.00           H  
HETATM   31  H4  UNL     1      -3.820  -3.339  -0.393  1.00  0.00           H  
HETATM   32  H5  UNL     1      -1.993  -3.431  -0.657  1.00  0.00           H  
HETATM   33  H6  UNL     1      -1.398  -0.450   1.979  1.00  0.00           H  
HETATM   34  H7  UNL     1      -3.158  -0.066   1.661  1.00  0.00           H  
HETATM   35  H8  UNL     1       0.264   0.494   1.260  1.00  0.00           H  
HETATM   36  H9  UNL     1      -0.208   2.725  -0.745  1.00  0.00           H  
HETATM   37  H10 UNL     1       0.491   2.882   0.884  1.00  0.00           H  
HETATM   38  H11 UNL     1      -2.909   2.606  -0.998  1.00  0.00           H  
HETATM   39  H12 UNL     1      -3.898   3.329   3.121  1.00  0.00           H  
HETATM   40  H13 UNL     1      -1.383   2.892   2.977  1.00  0.00           H  
HETATM   41  H14 UNL     1       1.380   1.227  -1.444  1.00  0.00           H  
HETATM   42  H15 UNL     1       3.983   1.654  -0.965  1.00  0.00           H  
HETATM   43  H16 UNL     1       4.627  -0.108  -2.400  1.00  0.00           H  
HETATM   44  H17 UNL     1       2.796  -0.076  -2.287  1.00  0.00           H  
HETATM   45  H18 UNL     1       3.624  -2.364  -2.228  1.00  0.00           H  
HETATM   46  H19 UNL     1       2.836  -1.908  -0.709  1.00  0.00           H  
HETATM   47  H20 UNL     1       5.853  -1.873  -1.332  1.00  0.00           H  
HETATM   48  H21 UNL     1       5.030  -3.084  -0.242  1.00  0.00           H  
HETATM   49  H22 UNL     1       5.436   0.957   0.824  1.00  0.00           H  
CONECT    1    2   28   29
CONECT    2    3    3    4
CONECT    4    5    8   30
CONECT    5    6   31   32
CONECT    6    7
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   35
CONECT   12   13   36   37
CONECT   13   14   14   17
CONECT   14   15   38
CONECT   15   16   16
CONECT   16   17   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   20   21
CONECT   21   22   27   42
CONECT   22   23   43   44
CONECT   23   24   45   46
CONECT   24   25   47   48
CONECT   25   26   26   27
CONECT   27   49
END

HMDB0254777
     RDKit          3D
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide
 49 51  0  0  0  0  0  0  0  0999 V2000
   -5.3152   -1.6116   -1.4366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2465   -0.9450   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5568    0.0538   -0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.4307   -0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -2.8586   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6840   -2.4769    1.5191 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.6830    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9598   -0.6352   -0.0438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8439    0.0995   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0633   -1.8106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    0.9022    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    2.3708    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649    2.6491    0.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186    2.7396    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8053    3.0212    0.9650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125    3.1090    2.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    2.8774    2.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3563    0.9359   -0.4538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5495    0.5759    0.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5453    0.2149    1.4169 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.6254   -0.5573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -0.2855   -1.7694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7276   -1.7390   -1.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089   -2.0549   -0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -1.1256    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5904   -1.5623    1.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    0.2370    0.3267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -1.2975   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8447   -2.3594   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5255   -1.4778   -1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8199   -3.3386   -0.3933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927   -3.4310   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.4500    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583   -0.0656    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.4943    1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2082    2.7250   -0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910    2.8815    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.6060   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8976    3.3289    3.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    2.8923    2.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    1.2269   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826    1.6537   -0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6272   -0.1075   -2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.0756   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.3639   -2.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361   -1.9082   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528   -1.8730   -1.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -3.0844   -0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4363    0.9571    0.8239 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  1  0
 25 26  2  0
 25 27  1  0
  8  4  1  0
 17 13  1  0
 27 21  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 23 46  1  0
 24 47  1  0
 24 48  1  0
 27 49  1  0
M  END

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Synonyms

Value	Source
Pyro(L-a-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide	Generator
Pyro(L-α-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide	Generator
(2S)-N-((2S)-1-((4S)-4-Carbamoyl-1,3-thiazolidin-3-yl)-3-(1H-imidazol-5-yl)-1-oxo-2-propanyl)-6-oxo-2-piperidinecarboxamide	MeSH
MK 771, (2S-(2R(1R(s*))))-isomer	MeSH
MK 771, (2S-(2R(r(r*))))-isomer	MeSH
Pyro-2-aminoadipylhistidylthiazolidine-4-carboxyamide	MeSH
Pyro-aad-his-TZL-NH2	MeSH

Chemical Formula

C₁₆H₂₂N₆O₄S

Average Molecular Weight

394.45

Monoisotopic Molecular Weight

394.142324386

IUPAC Name

N-[1-(4-carbamoyl-1,3-thiazolidin-3-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

Traditional Name

N-[1-(4-carbamoyl-1,3-thiazolidin-3-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCC(=O)N1

InChI Identifier

InChI=1S/C16H22N6O4S/c17-14(24)12-6-27-8-22(12)16(26)11(4-9-5-18-7-19-9)21-15(25)10-2-1-3-13(23)20-10/h5,7,10-12H,1-4,6,8H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)

InChI Key

OGUDACTYCTVDNZ-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 or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Piperidinecarboxamide
2-piperidinecarboxamide
Piperidinone
Delta-lactam
Piperidine
Heteroaromatic compound
Thiazolidine
Tertiary carboxylic acid amide
Imidazole
Azole
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Dialkylthioether
Hemithioaminal
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.9	ALOGPS
logP	-3	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	11.13	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	150.28 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.12 m³·mol⁻¹	ChemAxon
Polarizability	38.14 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]+	181.77	30932474
DeepCCS	[M-H]-	179.412	30932474
DeepCCS	[M-2H]-	212.872	30932474
DeepCCS	[M+Na]+	188.1	30932474
AllCCS	[M+H]+	189.2	32859911
AllCCS	[M+H-H2O]+	186.7	32859911
AllCCS	[M+NH4]+	191.5	32859911
AllCCS	[M+Na]+	192.2	32859911
AllCCS	[M-H]-	185.0	32859911
AllCCS	[M+Na-2H]-	185.1	32859911
AllCCS	[M+HCOO]-	185.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide	NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCC(=O)N1	4016.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide	NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCC(=O)N1	3264.6	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide	NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CCCC(=O)N1	4079.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	3779.9	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	3454.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	6111.0	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	3886.1	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	3419.6	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	6448.0	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3718.7	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3343.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	6300.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3688.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3453.7	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	6225.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	3801.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	3534.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	5750.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1	3884.0	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1	3474.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1	5884.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	3682.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	3422.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	5662.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	3680.8	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	3534.8	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	5648.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	3804.2	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	3434.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	6072.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	3774.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	3533.9	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O	6045.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	3555.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	3431.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	5928.5	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	3887.6	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	3586.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C	5443.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3663.1	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3511.6	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5218.8	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3699.7	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3619.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	5251.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	3762.8	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	3506.1	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C	5367.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	3776.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	3595.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C	5389.0	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3533.0	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3517.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	5160.4	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	3662.9	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	3550.3	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C	5681.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3765.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3617.1	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4941.2	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3810.8	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3704.2	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4988.5	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3600.1	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3611.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4761.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3646.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3631.3	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4913.4	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3733.8	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3738.2	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4561.8	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	4054.0	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	3655.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1	6007.9	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	4145.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	3622.1	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CCCC(=O)N1)C(=O)N1CSCC1C(N)=O	6403.9	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3955.9	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3557.9	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	6222.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3992.2	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	3662.3	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O	6189.4	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4246.0	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	3880.7	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	5609.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1	4350.7	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1	3868.0	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1	5708.3	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4125.0	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	3798.8	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	5492.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	4168.7	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	3906.6	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	5511.9	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	4256.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	3831.2	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	5903.4	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	4290.8	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	3936.2	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O	5892.2	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	4080.7	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	3828.4	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	5797.2	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4529.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4122.6	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	5263.5	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4327.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4012.2	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5062.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4365.6	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4126.1	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5097.2	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4402.3	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	4053.7	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1)[Si](C)(C)C(C)(C)C	5199.8	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	4450.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	4157.8	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C	5221.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4218.5	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4044.7	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	5066.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	4358.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	4115.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(N)=O)[Si](C)(C)C(C)(C)C	5506.1	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4612.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4279.5	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4852.6	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4653.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4390.1	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4888.7	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4475.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4264.3	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CCCC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CSCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4713.4	Standard polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4513.4	Semi standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4324.7	Standard non polar	33892256
Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CSCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CCCC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4875.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-000b-9250000000-f65b8e6452b72818987d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 10V, Positive-QTOF	splash10-0002-0029000000-08082da78636d970fe37	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 20V, Positive-QTOF	splash10-002b-0229000000-be8046a62f90e7d839b2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 40V, Positive-QTOF	splash10-0002-8931000000-f5df424cee39b8de38f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 10V, Negative-QTOF	splash10-0006-0009000000-24cb9112f715623fa47b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 20V, Negative-QTOF	splash10-0006-6479000000-50b799c21851a8c93e20	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide 40V, Negative-QTOF	splash10-000x-9100000000-c88035b7fe6ce8f58345	2021-10-12	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

110511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123992

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 Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide (HMDB0254777)

MOL for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

3D MOL for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

3D SDF for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

3D-SDF for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

PDB for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

3D PDB for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

SMILES for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

INCHI for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

Structure for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

3D Structure for HMDB0254777 (Pyro(l-alpha-aminoadipyl)-L-histidyl-L-thiazolidine-4-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra