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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:21:04 UTC

Update Date

2021-09-26 23:09:14 UTC

HMDB ID

HMDB0254874

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Montirelin

Description

Montirelin, also known as CNK-603 or PS 24, belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Based on a literature review a small amount of articles have been published on Montirelin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Montirelin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Montirelin 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


  Mrv1652309112116212D          

 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 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  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

HMDB0254874
     RDKit          3D
Montirelin
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5961   -2.0441    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.9260    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -0.7317   -0.5743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.6171   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.2770    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6559    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.9721    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.7002   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.0919    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.1373   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    3.3820   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    4.4738    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.3531   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    4.8187   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    3.6148   -1.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.0951    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.9353    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.4964   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.1341   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.0358   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.2570   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.6571    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.6729    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.7341    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -2.8512    1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2604    2.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.1561    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.1724    2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   -1.7698    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -2.9657    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -2.2427    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.0524    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.1274   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.6040   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2511    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.4436   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    1.6390    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    2.4750   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.8144   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    4.6482    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    5.3323   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.9976   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.2355   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.0134   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.9683   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -1.0196   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -2.9845   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.7035   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.2738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -4.6983    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -3.5330    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.0196    2.9700 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  1  0
 23 25  2  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
 24 50  1  0
 24 51  1  0
 26 52  1  0
M  END


  Mrv1652309112116212D          

 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 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  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>
HMDB0254874

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)

> <INCHI_KEY>
RSHMQGIMHQPMEB-UHFFFAOYSA-N

> <FORMULA>
C17H24N6O4S

> <MOLECULAR_WEIGHT>
408.48

> <EXACT_MASS>
408.157974451

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.76022026709546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
-1.61

> <JCHEM_LOGP>
-2.7437031886666663

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.047254027657477

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.882023693230252

> <JCHEM_PKA_STRONGEST_BASIC>
6.742961979913744

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
102.06859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254874
     RDKit          3D
Montirelin
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5961   -2.0441    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.9260    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -0.7317   -0.5743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.6171   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.2770    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6559    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.9721    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.7002   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.0919    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.1373   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    3.3820   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    4.4738    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.3531   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    4.8187   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    3.6148   -1.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.0951    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.9353    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.4964   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.1341   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.0358   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.2570   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.6571    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.6729    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.7341    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -2.8512    1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2604    2.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.1561    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.1724    2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   -1.7698    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -2.9657    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -2.2427    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.0524    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.1274   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.6040   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2511    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.4436   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    1.6390    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    2.4750   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.8144   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    4.6482    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    5.3323   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.9976   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.2355   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.0134   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.9683   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -1.0196   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -2.9845   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.7035   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.2738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -4.6983    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -3.5330    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.0196    2.9700 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  1  0
 23 25  2  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
 24 50  1  0
 24 51  1  0
 26 52  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  N   UNK     0       9.190   1.620   0.000  0.00  0.00           N+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    HMDB0254875
HETATM    1  C1  UNL     1       6.336   0.056   0.663  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.103  -0.341  -0.776  1.00  0.00           C  
HETATM    3  S1  UNL     1       5.193   0.960  -1.640  1.00  0.00           S  
HETATM    4  C3  UNL     1       3.451   0.828  -1.244  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.141  -0.321  -0.320  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.697  -0.598  -0.236  1.00  0.00           C  
HETATM    7  O1  UNL     1       1.311  -1.784  -0.491  1.00  0.00           O  
HETATM    8  N1  UNL     1       0.739   0.403   0.114  1.00  0.00           N  
HETATM    9  C6  UNL     1      -0.682   0.116   0.192  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.173   0.268   1.621  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.457  -0.670   2.522  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.698  -0.504   3.231  1.00  0.00           C  
HETATM   13  N2  UNL     1       0.937  -1.655   3.903  1.00  0.00           N  
HETATM   14  C10 UNL     1      -0.042  -2.533   3.628  1.00  0.00           C  
HETATM   15  N3  UNL     1      -0.894  -1.929   2.783  1.00  0.00           N  
HETATM   16  C11 UNL     1      -1.458   0.933  -0.754  1.00  0.00           C  
HETATM   17  O2  UNL     1      -0.786   1.801  -1.413  1.00  0.00           O  
HETATM   18  N4  UNL     1      -2.836   0.839  -0.985  1.00  0.00           N  
HETATM   19  C12 UNL     1      -3.563   1.709  -1.928  1.00  0.00           C  
HETATM   20  C13 UNL     1      -4.704   0.906  -2.462  1.00  0.00           C  
HETATM   21  C14 UNL     1      -4.617  -0.421  -1.744  1.00  0.00           C  
HETATM   22  C15 UNL     1      -3.856  -0.026  -0.467  1.00  0.00           C  
HETATM   23  C16 UNL     1      -4.815   0.630   0.422  1.00  0.00           C  
HETATM   24  N5  UNL     1      -4.820   1.971   0.798  1.00  0.00           N  
HETATM   25  O3  UNL     1      -5.738  -0.111   0.896  1.00  0.00           O  
HETATM   26  N6  UNL     1       3.848  -1.526  -0.689  1.00  0.00           N  
HETATM   27  C17 UNL     1       5.270  -1.564  -0.795  1.00  0.00           C  
HETATM   28  O4  UNL     1       5.821  -2.679  -0.907  1.00  0.00           O  
HETATM   29  H1  UNL     1       6.136  -0.792   1.333  1.00  0.00           H  
HETATM   30  H2  UNL     1       7.396   0.363   0.798  1.00  0.00           H  
HETATM   31  H3  UNL     1       5.673   0.910   0.888  1.00  0.00           H  
HETATM   32  H4  UNL     1       7.074  -0.564  -1.267  1.00  0.00           H  
HETATM   33  H5  UNL     1       3.146   1.762  -0.696  1.00  0.00           H  
HETATM   34  H6  UNL     1       2.798   0.764  -2.156  1.00  0.00           H  
HETATM   35  H7  UNL     1       3.476  -0.037   0.721  1.00  0.00           H  
HETATM   36  H8  UNL     1       1.084   1.353   0.316  1.00  0.00           H  
HETATM   37  H9  UNL     1      -0.818  -0.950  -0.074  1.00  0.00           H  
HETATM   38  H10 UNL     1      -0.851   1.303   1.933  1.00  0.00           H  
HETATM   39  H11 UNL     1      -2.241   0.109   1.746  1.00  0.00           H  
HETATM   40  H12 UNL     1       1.294   0.397   3.235  1.00  0.00           H  
HETATM   41  H13 UNL     1      -0.113  -3.540   4.026  1.00  0.00           H  
HETATM   42  H14 UNL     1      -1.754  -2.390   2.405  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.873   2.041  -2.731  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.897   2.641  -1.413  1.00  0.00           H  
HETATM   45  H17 UNL     1      -4.573   0.768  -3.562  1.00  0.00           H  
HETATM   46  H18 UNL     1      -5.692   1.406  -2.309  1.00  0.00           H  
HETATM   47  H19 UNL     1      -3.949  -1.115  -2.304  1.00  0.00           H  
HETATM   48  H20 UNL     1      -5.599  -0.841  -1.522  1.00  0.00           H  
HETATM   49  H21 UNL     1      -3.477  -0.937   0.041  1.00  0.00           H  
HETATM   50  H22 UNL     1      -3.987   2.389   1.253  1.00  0.00           H  
HETATM   51  H23 UNL     1      -5.639   2.586   0.638  1.00  0.00           H  
HETATM   52  H24 UNL     1       3.279  -2.382  -0.878  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   25   25
CONECT   24   50   51
CONECT   26   27   52
CONECT   27   28   28
END

HMDB0254874
     RDKit          3D
Montirelin
 52 54  0  0  0  0  0  0  0  0999 V2000
    6.5961   -2.0441    1.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5892   -0.9260    1.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8943   -0.7317   -0.5743 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -0.6171   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8165    0.2770    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.6559    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951    0.9721    2.1576 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4272    0.7002   -0.0362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    1.0919    0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471    2.1373   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5995    3.3820   -0.6728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    4.4738    0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2010    5.3531   -0.0995 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293    4.8187   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    3.6148   -1.3703 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7916   -0.0951    0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2181   -0.9353    1.2210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0338   -0.4964   -0.0675 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541    0.1341   -1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1096   -1.0358   -2.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494   -2.2570   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8682   -1.6571    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -2.6729    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4630   -3.7341    1.3784 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4367   -2.8512    1.7678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3605   -0.2604    2.0424 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4475   -1.1561    2.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4434   -2.1724    2.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3926   -1.7698    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0896   -2.9657    1.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0960   -2.2427    0.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    0.0524    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458   -0.1274   -1.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5965   -1.6040   -0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3467    1.2511    0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019    0.4436   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    1.6390    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4878    2.4750   -0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    1.8144   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5887    4.6482    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    5.3323   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    2.9976   -2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9593    0.2355   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.0134   -1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391   -0.9683   -2.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716   -1.0196   -2.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7565   -2.9845   -1.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9355   -2.7035   -1.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -1.2738    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1317   -4.6983    1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3999   -3.5330    1.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9321    0.0196    2.9700 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  1  0
 23 25  2  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
 24 50  1  0
 24 51  1  0
 26 52  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Hydroxy-N-{1-[2-(C-hydroxycarbonimidoyl)pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl}-6-methyl-3,6-dihydro-2H-1,4-thiazine-3-carboximidate	HMDB
CNK-603	MeSH
PS 24	MeSH
CNK 602a	MeSH
CNK-602a	MeSH
PS-24	MeSH
Methyl(6)-oxothiomorpholinyl(5)-carbonyl-his(3)-pronh2	MeSH
Montirelin, (3S-cis)-isomer	MeSH
CNK 603	MeSH
Me(6)-oxothiomorpholinyl(5)-carbonylhistidyl(3)-prolinamide	MeSH
NS-3	MeSH
Montirelin, (3S-trans)-isomer	MeSH
6-Me-5-oxothiomorpholinyl-3-carbonyl-his-pronh2	MeSH
6-Methyl-5-oxothiomorpholinyl-3-carbonylhistidyl prolinamide	MeSH
Montirelin hydrate	MeSH
Montirelin, (3R-cis)-isomer	MeSH
Montirelin, (3R-trans)-isomer	MeSH

Chemical Formula

C₁₇H₂₄N₆O₄S

Average Molecular Weight

408.48

Monoisotopic Molecular Weight

408.157974451

IUPAC Name

N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

Traditional Name

N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]-6-methyl-5-oxothiomorpholine-3-carboxamide

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C17H24N6O4S/c1-9-15(25)22-12(7-28-9)16(26)21-11(5-10-6-19-8-20-10)17(27)23-4-2-3-13(23)14(18)24/h6,8-9,11-13H,2-5,7H2,1H3,(H2,18,24)(H,19,20)(H,21,26)(H,22,25)

InChI Key

RSHMQGIMHQPMEB-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
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
1,4-thiazinane
Azole
Imidazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Pyrrolidine
Carboxamide group
Lactam
Primary carboxylic acid amide
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Dialkylthioether
Thioether
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
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)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.6	ALOGPS
logP	-2.7	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	10.88	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	102.07 m³·mol⁻¹	ChemAxon
Polarizability	39.76 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]+	196.422	30932474
DeepCCS	[M-H]-	194.059	30932474
DeepCCS	[M-2H]-	228.355	30932474
DeepCCS	[M+Na]+	203.583	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Montirelin,1TMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	3812.0	Semi standard non polar	33892256
Montirelin,1TMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	3485.3	Standard non polar	33892256
Montirelin,1TMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	6093.9	Standard polar	33892256
Montirelin,1TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	3638.4	Semi standard non polar	33892256
Montirelin,1TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	3419.3	Standard non polar	33892256
Montirelin,1TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	6068.4	Standard polar	33892256
Montirelin,1TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	3760.5	Semi standard non polar	33892256
Montirelin,1TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	3345.3	Standard non polar	33892256
Montirelin,1TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	6263.3	Standard polar	33892256
Montirelin,1TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	3913.0	Semi standard non polar	33892256
Montirelin,1TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	3451.0	Standard non polar	33892256
Montirelin,1TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	6378.7	Standard polar	33892256
Montirelin,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	3698.1	Semi standard non polar	33892256
Montirelin,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	3446.3	Standard non polar	33892256
Montirelin,2TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	5759.6	Standard polar	33892256
Montirelin,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	3894.3	Semi standard non polar	33892256
Montirelin,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	3533.0	Standard non polar	33892256
Montirelin,2TMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)NC1=O	5913.1	Standard polar	33892256
Montirelin,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	3827.0	Semi standard non polar	33892256
Montirelin,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	3559.3	Standard non polar	33892256
Montirelin,2TMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	5788.1	Standard polar	33892256
Montirelin,2TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	3629.9	Semi standard non polar	33892256
Montirelin,2TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	3503.5	Standard non polar	33892256
Montirelin,2TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	5385.9	Standard polar	33892256
Montirelin,2TMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3531.7	Semi standard non polar	33892256
Montirelin,2TMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3418.0	Standard non polar	33892256
Montirelin,2TMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	5785.3	Standard polar	33892256
Montirelin,2TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	3732.0	Semi standard non polar	33892256
Montirelin,2TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	3531.3	Standard non polar	33892256
Montirelin,2TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C)C1=O	5876.3	Standard polar	33892256
Montirelin,2TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	3847.3	Semi standard non polar	33892256
Montirelin,2TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	3454.5	Standard non polar	33892256
Montirelin,2TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)NC1=O	6089.9	Standard polar	33892256
Montirelin,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	3779.6	Semi standard non polar	33892256
Montirelin,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	3550.4	Standard non polar	33892256
Montirelin,3TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)NC1=O	5509.5	Standard polar	33892256
Montirelin,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	3728.8	Semi standard non polar	33892256
Montirelin,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	3532.0	Standard non polar	33892256
Montirelin,3TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	5368.3	Standard polar	33892256
Montirelin,3TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3517.8	Semi standard non polar	33892256
Montirelin,3TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3500.8	Standard non polar	33892256
Montirelin,3TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4976.0	Standard polar	33892256
Montirelin,3TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	3922.6	Semi standard non polar	33892256
Montirelin,3TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	3635.4	Standard non polar	33892256
Montirelin,3TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)NC1=O	5522.6	Standard polar	33892256
Montirelin,3TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	3728.3	Semi standard non polar	33892256
Montirelin,3TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	3599.8	Standard non polar	33892256
Montirelin,3TMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)N([Si](C)(C)C)C1=O	5139.5	Standard polar	33892256
Montirelin,3TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3666.5	Semi standard non polar	33892256
Montirelin,3TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3583.8	Standard non polar	33892256
Montirelin,3TMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	5024.4	Standard polar	33892256
Montirelin,3TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3639.2	Semi standard non polar	33892256
Montirelin,3TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3564.4	Standard non polar	33892256
Montirelin,3TMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C)N([Si](C)(C)C)C1=O	5528.5	Standard polar	33892256
Montirelin,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	3811.4	Semi standard non polar	33892256
Montirelin,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	3646.7	Standard non polar	33892256
Montirelin,4TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)NC1=O	5120.5	Standard polar	33892256
Montirelin,4TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3628.1	Semi standard non polar	33892256
Montirelin,4TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3636.7	Standard non polar	33892256
Montirelin,4TMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4761.8	Standard polar	33892256
Montirelin,4TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3613.1	Semi standard non polar	33892256
Montirelin,4TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3598.4	Standard non polar	33892256
Montirelin,4TMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4625.1	Standard polar	33892256
Montirelin,4TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3773.2	Semi standard non polar	33892256
Montirelin,4TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3703.0	Standard non polar	33892256
Montirelin,4TMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4796.6	Standard polar	33892256
Montirelin,5TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3736.1	Semi standard non polar	33892256
Montirelin,5TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	3743.4	Standard non polar	33892256
Montirelin,5TMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)C1=O	4463.8	Standard polar	33892256
Montirelin,1TBDMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	4076.0	Semi standard non polar	33892256
Montirelin,1TBDMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	3680.0	Standard non polar	33892256
Montirelin,1TBDMS,isomer #1	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	6023.9	Standard polar	33892256
Montirelin,1TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	3942.9	Semi standard non polar	33892256
Montirelin,1TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	3623.9	Standard non polar	33892256
Montirelin,1TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	6065.6	Standard polar	33892256
Montirelin,1TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	4001.8	Semi standard non polar	33892256
Montirelin,1TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	3548.3	Standard non polar	33892256
Montirelin,1TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	6222.9	Standard polar	33892256
Montirelin,1TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	4174.6	Semi standard non polar	33892256
Montirelin,1TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	3647.5	Standard non polar	33892256
Montirelin,1TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)NC1=O	6360.0	Standard polar	33892256
Montirelin,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4151.2	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	3800.9	Standard non polar	33892256
Montirelin,2TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5620.3	Standard polar	33892256
Montirelin,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	4364.2	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	3904.6	Standard non polar	33892256
Montirelin,2TBDMS,isomer #2	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)NC1=O	5773.8	Standard polar	33892256
Montirelin,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4256.7	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	3889.8	Standard non polar	33892256
Montirelin,2TBDMS,isomer #3	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5679.9	Standard polar	33892256
Montirelin,2TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4114.7	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3860.6	Standard non polar	33892256
Montirelin,2TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5330.1	Standard polar	33892256
Montirelin,2TBDMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4051.9	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	3801.3	Standard non polar	33892256
Montirelin,2TBDMS,isomer #5	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5678.8	Standard polar	33892256
Montirelin,2TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	4239.9	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	3917.1	Standard non polar	33892256
Montirelin,2TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)N([Si](C)(C)C(C)(C)C)C1=O	5759.3	Standard polar	33892256
Montirelin,2TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	4293.9	Semi standard non polar	33892256
Montirelin,2TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	3834.0	Standard non polar	33892256
Montirelin,2TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)NC1=O	5956.9	Standard polar	33892256
Montirelin,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4404.5	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4072.7	Standard non polar	33892256
Montirelin,3TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5354.4	Standard polar	33892256
Montirelin,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4349.4	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4013.3	Standard non polar	33892256
Montirelin,3TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5224.9	Standard polar	33892256
Montirelin,3TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4184.4	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4017.0	Standard non polar	33892256
Montirelin,3TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4964.4	Standard polar	33892256
Montirelin,3TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4533.7	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4149.9	Standard non polar	33892256
Montirelin,3TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5375.5	Standard polar	33892256
Montirelin,3TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4380.4	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4141.7	Standard non polar	33892256
Montirelin,3TBDMS,isomer #5	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5086.4	Standard polar	33892256
Montirelin,3TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4321.9	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4077.5	Standard non polar	33892256
Montirelin,3TBDMS,isomer #6	CC1SCC(C(=O)NC(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4968.3	Standard polar	33892256
Montirelin,3TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4354.6	Semi standard non polar	33892256
Montirelin,3TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4117.3	Standard non polar	33892256
Montirelin,3TBDMS,isomer #7	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(N)=O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	5415.0	Standard polar	33892256
Montirelin,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4622.0	Semi standard non polar	33892256
Montirelin,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	4287.5	Standard non polar	33892256
Montirelin,4TBDMS,isomer #1	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)NC1=O	5026.9	Standard polar	33892256
Montirelin,4TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4485.6	Semi standard non polar	33892256
Montirelin,4TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4321.4	Standard non polar	33892256
Montirelin,4TBDMS,isomer #2	CC1SCC(C(=O)N(C(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4816.7	Standard polar	33892256
Montirelin,4TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4465.1	Semi standard non polar	33892256
Montirelin,4TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4237.2	Standard non polar	33892256
Montirelin,4TBDMS,isomer #3	CC1SCC(C(=O)N(C(CC2=CN=C[NH]2)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4652.6	Standard polar	33892256
Montirelin,4TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4603.6	Semi standard non polar	33892256
Montirelin,4TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4374.6	Standard non polar	33892256
Montirelin,4TBDMS,isomer #4	CC1SCC(C(=O)NC(CC2=CN=CN2[Si](C)(C)C(C)(C)C)C(=O)N2CCCC2C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C1=O	4806.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Montirelin GC-MS (Non-derivatized) - 70eV, Positive	splash10-03fv-9443000000-971eb5d5b6c8aaaf51ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montirelin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montirelin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Montirelin 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 - Montirelin 10V, Positive-QTOF	splash10-0a4i-0000900000-b236594f5c7a3eca8bf2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montirelin 20V, Positive-QTOF	splash10-0a4i-1329600000-99ef94ef1a521bbe5e70	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montirelin 40V, Positive-QTOF	splash10-0fk9-9746000000-9dfb4907629c116c41ac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montirelin 10V, Negative-QTOF	splash10-0a4i-0001900000-7601ac5484ec3d4dd512	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montirelin 20V, Negative-QTOF	splash10-0k96-5339300000-e96d1d0eb2435c72e308	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Montirelin 40V, Negative-QTOF	splash10-0006-9501000000-550595713fd994ccc6c1	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-25	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

10657966

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13714437

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 Montirelin (HMDB0254874)

MOL for HMDB0254874 (Montirelin)

3D MOL for HMDB0254874 (Montirelin)

3D SDF for HMDB0254874 (Montirelin)

3D-SDF for HMDB0254874 (Montirelin)

PDB for HMDB0254874 (Montirelin)

3D PDB for HMDB0254874 (Montirelin)

SMILES for HMDB0254874 (Montirelin)

INCHI for HMDB0254874 (Montirelin)

Structure for HMDB0254874 (Montirelin)

3D Structure for HMDB0254874 (Montirelin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra