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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:23:12 UTC

Update Date

2021-09-26 23:01:49 UTC

HMDB ID

HMDB0250383

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline

Description

1-(2-{[hydroxy(5-hydroxy-6-methyl-3,6-dihydro-2H-1,4-thiazin-3-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxylic acid belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring. Based on a literature review very few articles have been published on 1-(2-{[hydroxy(5-hydroxy-6-methyl-3,6-dihydro-2H-1,4-thiazin-3-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxylic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-((6-methyl-5-oxo-3-thiomorpholinyl)carbonyl)-l-histidyl-l-proline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 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


  Mrv1652309112109232D          

 28 30  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    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
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   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
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  2  8  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END

HMDB0250383
     RDKit          3D
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.1809   -0.4713   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.1665   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.3917    1.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.6705    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.4439    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.1978    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.2173   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.0424    1.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.2797    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7451    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.3177   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    2.9226   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    3.2973   -1.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.9533   -2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.3626   -1.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.6176    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.4618   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6311    0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.1823    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -0.7652    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -1.2563   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4694   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -2.9064   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -3.2954    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.8300   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6418   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.6968   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.5017   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.1429   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.1238    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.5800   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.1317   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.6529    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.5990    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.3952    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.0512    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.0240    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    2.3295    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.9268    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    3.0758    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.1229   -3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    1.9961   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    1.0947    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    0.3831    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -0.2473    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -1.5723    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.1888   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -0.4506   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.1495   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -4.7067   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.7586   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 15 11  1  0
 22 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
M  END


  Mrv1652309112109232D          

 28 30  0  0  0  0            999 V2000
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    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
   -2.1434    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    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    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    4.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7511    5.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    4.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    3.7894    0.0000 N   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
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5253    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3099    1.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9230    0.8680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  2  8  1  0  0  0  0
  6  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 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
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250383

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1SCC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N5O5S/c1-9-14(23)21-12(7-28-9)15(24)20-11(5-10-6-18-8-19-10)16(25)22-4-2-3-13(22)17(26)27/h6,8-9,11-13H,2-5,7H2,1H3,(H,18,19)(H,20,24)(H,21,23)(H,26,27)

> <INCHI_KEY>
BWBSSERHKZVUKK-UHFFFAOYSA-N

> <FORMULA>
C17H23N5O5S

> <MOLECULAR_WEIGHT>
409.46

> <EXACT_MASS>
409.141990035

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66454173957028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(1H-imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholin-3-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-2.750935142109187

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.85218908521075

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.598654128756055

> <JCHEM_PKA_STRONGEST_BASIC>
6.743269621333629

> <JCHEM_POLAR_SURFACE_AREA>
144.48999999999998

> <JCHEM_REFRACTIVITY>
100.24639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.28e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(3H-imidazol-4-yl)-2-[(6-methyl-5-oxothiomorpholin-3-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250383
     RDKit          3D
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.1809   -0.4713   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.1665   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.3917    1.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.6705    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.4439    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.1978    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.2173   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.0424    1.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.2797    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7451    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.3177   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    2.9226   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    3.2973   -1.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.9533   -2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.3626   -1.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.6176    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.4618   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6311    0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.1823    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -0.7652    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -1.2563   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4694   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -2.9064   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -3.2954    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.8300   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6418   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.6968   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.5017   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.1429   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.1238    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.5800   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.1317   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.6529    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.5990    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.3952    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.0512    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.0240    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    2.3295    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.9268    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    3.0758    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.1229   -3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    1.9961   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    1.0947    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    0.3831    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -0.2473    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -1.5723    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.1888   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -0.4506   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.1495   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -4.7067   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.7586   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 15 11  1  0
 22 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  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      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.001   5.390   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      -1.334   5.390   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    8  S   UNK     0      -1.334   2.310   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.496   9.232   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       7.002   9.552   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.772   8.218   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.742   7.074   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   21  N   UNK     0       5.335   3.080   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       4.089   2.175   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.565   0.710   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.105   0.710   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.581   2.175   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.045   2.651   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       8.365   4.157   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       9.190   1.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    2                                                       
CONECT    9    6   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   19                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
CONECT   19   12   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   25                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   21   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   60    0
END

COMPND    HMDB0250383
HETATM    1  C1  UNL     1       7.181  -0.471  -0.164  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.803   0.167  -0.266  1.00  0.00           C  
HETATM    3  S1  UNL     1       5.167   0.392   1.398  1.00  0.00           S  
HETATM    4  C3  UNL     1       3.364   0.670   1.211  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.841  -0.444   0.363  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.378  -0.198   0.135  1.00  0.00           C  
HETATM    7  O1  UNL     1       0.990  -0.217  -1.050  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.485   0.042   1.183  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.916   0.280   1.135  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.195   1.745   0.939  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.636   2.318  -0.289  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.593   2.923  -0.492  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.684   3.297  -1.776  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.444   2.953  -2.401  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.232   2.363  -1.491  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.682  -0.618   0.246  1.00  0.00           C  
HETATM   17  O2  UNL     1      -1.040  -1.462  -0.444  1.00  0.00           O  
HETATM   18  N4  UNL     1      -3.083  -0.631   0.086  1.00  0.00           N  
HETATM   19  C12 UNL     1      -4.033   0.182   0.785  1.00  0.00           C  
HETATM   20  C13 UNL     1      -5.245  -0.765   0.895  1.00  0.00           C  
HETATM   21  C14 UNL     1      -5.280  -1.256  -0.551  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.815  -1.469  -0.841  1.00  0.00           C  
HETATM   23  C16 UNL     1      -3.550  -2.906  -0.655  1.00  0.00           C  
HETATM   24  O3  UNL     1      -2.782  -3.295   0.244  1.00  0.00           O  
HETATM   25  O4  UNL     1      -4.153  -3.830  -1.478  1.00  0.00           O  
HETATM   26  N5  UNL     1       3.497  -0.642  -0.881  1.00  0.00           N  
HETATM   27  C17 UNL     1       4.898  -0.697  -1.041  1.00  0.00           C  
HETATM   28  O5  UNL     1       5.449  -1.502  -1.869  1.00  0.00           O  
HETATM   29  H1  UNL     1       7.786  -0.143  -1.034  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.665  -0.124   0.768  1.00  0.00           H  
HETATM   31  H3  UNL     1       7.113  -1.580  -0.203  1.00  0.00           H  
HETATM   32  H4  UNL     1       5.934   1.132  -0.810  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.260   1.653   0.733  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.899   0.599   2.200  1.00  0.00           H  
HETATM   35  H7  UNL     1       2.899  -1.395   0.935  1.00  0.00           H  
HETATM   36  H8  UNL     1       0.920   0.051   2.154  1.00  0.00           H  
HETATM   37  H9  UNL     1      -1.341   0.024   2.168  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.718   2.330   1.786  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.271   1.927   1.064  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.374   3.076   0.270  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.682   3.123  -3.464  1.00  0.00           H  
HETATM   42  H14 UNL     1      -2.187   1.996  -1.730  1.00  0.00           H  
HETATM   43  H15 UNL     1      -4.317   1.095   0.231  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.780   0.383   1.851  1.00  0.00           H  
HETATM   45  H17 UNL     1      -6.152  -0.247   1.200  1.00  0.00           H  
HETATM   46  H18 UNL     1      -4.910  -1.572   1.578  1.00  0.00           H  
HETATM   47  H19 UNL     1      -5.864  -2.189  -0.569  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.701  -0.451  -1.156  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.634  -1.149  -1.901  1.00  0.00           H  
HETATM   50  H22 UNL     1      -4.451  -4.707  -1.039  1.00  0.00           H  
HETATM   51  H23 UNL     1       2.913  -0.759  -1.753  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   27   32
CONECT    3    4
CONECT    4    5   33   34
CONECT    5    6   26   35
CONECT    6    7    7    8
CONECT    8    9   36
CONECT    9   10   16   37
CONECT   10   11   38   39
CONECT   11   12   12   15
CONECT   12   13   40
CONECT   13   14   14
CONECT   14   15   41
CONECT   15   42
CONECT   16   17   17   18
CONECT   18   19   22
CONECT   19   20   43   44
CONECT   20   21   45   46
CONECT   21   22   47   48
CONECT   22   23   49
CONECT   23   24   24   25
CONECT   25   50
CONECT   26   27   51
CONECT   27   28   28
END

HMDB0250383
     RDKit          3D
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline
 51 53  0  0  0  0  0  0  0  0999 V2000
    7.1809   -0.4713   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    0.1665   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1675    0.3917    1.3978 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3639    0.6705    1.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8409   -0.4439    0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781   -0.1978    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9896   -0.2173   -1.0496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    0.0424    1.1832 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9157    0.2797    1.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    1.7451    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357    2.3177   -0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    2.9226   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    3.2973   -1.7758 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    2.9533   -2.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318    2.3626   -1.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6820   -0.6176    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0401   -1.4618   -0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0833   -0.6311    0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.1823    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2454   -0.7652    0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2803   -1.2563   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146   -1.4694   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5504   -2.9064   -0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -3.2954    0.2443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -3.8300   -1.4782 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4970   -0.6418   -0.8809 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -0.6968   -1.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487   -1.5017   -1.8690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7858   -0.1429   -1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6646   -0.1238    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.5800   -0.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    1.1317   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604    1.6529    0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.5990    2.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -1.3952    0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201    0.0512    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412    0.0240    2.1683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7181    2.3295    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2708    1.9268    1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3745    3.0758    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6819    3.1229   -3.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    1.9961   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3166    1.0947    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7798    0.3831    1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1517   -0.2473    1.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9100   -1.5723    1.5780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8640   -2.1888   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7011   -0.4506   -1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6343   -1.1495   -1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -4.7067   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129   -0.7586   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
  9 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  5 26  1  0
 26 27  1  0
 27 28  2  0
 27  2  1  0
 15 11  1  0
 22 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  4 33  1  0
  4 34  1  0
  5 35  1  0
  8 36  1  0
  9 37  1  0
 10 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 15 42  1  0
 19 43  1  0
 19 44  1  0
 20 45  1  0
 20 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 26 51  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-(2-{[hydroxy(5-hydroxy-6-methyl-3,6-dihydro-2H-1,4-thiazin-3-yl)methylidene]amino}-3-(1H-imidazol-5-yl)propanoyl)pyrrolidine-2-carboxylate	Generator
CNK 6004, (3R-cis)-Isomer	MeSH

Chemical Formula

C₁₇H₂₃N₅O₅S

Average Molecular Weight

409.46

Monoisotopic Molecular Weight

409.141990035

IUPAC Name

1-[3-(1H-imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholin-3-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

Traditional Name

1-[3-(3H-imidazol-4-yl)-2-[(6-methyl-5-oxothiomorpholin-3-yl)formamido]propanoyl]pyrrolidine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1SCC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O

InChI Identifier

InChI=1S/C17H23N5O5S/c1-9-14(23)21-12(7-28-9)15(24)20-11(5-10-6-18-8-19-10)16(25)22-4-2-3-13(22)17(26)27/h6,8-9,11-13H,2-5,7H2,1H3,(H,18,19)(H,20,24)(H,21,23)(H,26,27)

InChI Key

BWBSSERHKZVUKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoxalines. Quinoxalines are compounds containing a quinoxaline moiety, a bicyclic heterocycle made up of a benzene ring fused to a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Quinoxalines

Alternative Parents

Substituents

Quinoxaline
Nitroaromatic compound
Pyrazine
Benzenoid
Heteroaromatic compound
Lactam
C-nitro compound
Organic nitro compound
Carbonitrile
Nitrile
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

quinoxaline derivative (CHEBI:34468 )

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	-0.88	ALOGPS
logP	-2.8	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	6.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	144.49 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	100.25 m³·mol⁻¹	ChemAxon
Polarizability	39.66 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]+	200.802	30932474
DeepCCS	[M-H]-	198.444	30932474
DeepCCS	[M-2H]-	232.74	30932474
DeepCCS	[M+Na]+	208.45	30932474
AllCCS	[M+H]+	192.8	32859911
AllCCS	[M+H-H2O]+	190.5	32859911
AllCCS	[M+NH4]+	194.9	32859911
AllCCS	[M+Na]+	195.5	32859911
AllCCS	[M-H]-	187.2	32859911
AllCCS	[M+Na-2H]-	187.4	32859911
AllCCS	[M+HCOO]-	187.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline	CC1SCC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	4245.7	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline	CC1SCC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	2910.7	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline	CC1SCC(NC1=O)C(=O)NC(CC1=CN=CN1)C(=O)N1CCCC1C(O)=O	4008.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	3616.0	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	3296.7	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	5453.3	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)NC1=O	3812.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)NC1=O	3369.1	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)NC1=O	5619.5	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	3543.8	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	3348.0	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	5086.1	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3462.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3362.4	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	5108.2	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C)C1=O	3663.1	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C)C1=O	3434.3	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C)C1=O	5251.9	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)NC1=O	3756.1	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)NC1=O	3387.5	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)NC1=O	5612.9	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	3700.5	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	3394.2	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)NC1=O	5196.8	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3462.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3361.3	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4664.7	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	3653.1	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	3442.0	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)N([Si](C)(C)C)C1=O	4835.7	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3569.9	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3479.7	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4849.9	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3564.0	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3490.9	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4469.6	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4052.2	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	3654.9	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5348.6	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)NC1=O	4267.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)NC1=O	3743.6	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)NC1=O	5512.7	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4019.7	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3714.4	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5055.6	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3975.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3721.6	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5075.8	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	4165.9	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	3813.0	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	5187.2	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)NC1=O	4217.7	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)NC1=O	3752.1	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,2TBDMS,isomer #6	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)NC1=O	5488.4	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4320.1	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	3918.1	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5088.9	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4134.4	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3883.1	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4694.8	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4302.0	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3992.1	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4826.8	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4297.9	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4025.3	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,3TBDMS,isomer #4	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4853.1	Standard polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4432.3	Semi standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4176.8	Standard non polar	33892256
N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4540.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (Non-derivatized) - 70eV, Positive	splash10-01oy-9341000000-477f02aa10066afee3bd	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 10V, Negative-QTOF	splash10-0a4i-0002900000-a078578ae7100ead78f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 20V, Negative-QTOF	splash10-0a4i-1339300000-d902d8a0b609e66a5abb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 40V, Negative-QTOF	splash10-03di-6900000000-f22751947d4041aa60a6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 10V, Positive-QTOF	splash10-03di-0000900000-4c3bdb09edb6d10587fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 20V, Positive-QTOF	splash10-03di-1339500000-b5c593a37cfc43a9aa02	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline 40V, Positive-QTOF	splash10-0fka-8954000000-d28d0ac433c4d51847bf	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

112042

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126010

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 N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline (HMDB0250383)

MOL for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

3D MOL for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

3D SDF for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

3D-SDF for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

PDB for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

3D PDB for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

SMILES for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

INCHI for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

Structure for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

3D Structure for HMDB0250383 (N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-proline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra