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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:14:55 UTC

Update Date

2021-09-26 22:59:17 UTC

HMDB ID

HMDB0248799

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Azetirelin

Description

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

HMDB0248799
     RDKit          3D
Azetirelin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.7745   -2.4468   -1.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.7563   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3737   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.2846   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    0.0496    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.1178    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.7752    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.1896    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.0660    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5595   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.5331    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    2.0388    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    2.5731   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.7522   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    3.2804   -2.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    3.4112   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    2.9879   -1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.0972    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -0.9389    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.1977    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.5734    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.8622   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -3.4639    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -4.4724    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -2.4027    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -2.6674   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -2.7499   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.2199   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3993   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.8447    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.1394    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.0952    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.0141    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.6926    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2302    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5044    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    2.3204    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.5496   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    3.8077   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    3.0117   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    0.0849   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -0.8503    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.7606   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -3.2419    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.3002    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 17 13  1  0
 25 21  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
M  END


  Mrv1652309112104152D          

 25 27  0  0  0  0            999 V2000
    1.5446    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    0.0264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995    0.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4176   -1.2111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8465   -2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321   -2.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0458   -3.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -3.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -2.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3784   -2.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610   -0.7986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9899   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2035   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0004   -0.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.1973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331    0.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -0.5506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 18 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248799

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)

> <INCHI_KEY>
WBGUMUGCONUXFK-UHFFFAOYSA-N

> <FORMULA>
C15H20N6O4

> <MOLECULAR_WEIGHT>
348.363

> <EXACT_MASS>
348.154603148

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
33.687203034197445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-(1H-imidazol-5-yl)-2-[(4-oxoazetidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
-2.33

> <JCHEM_LOGP>
-3.556489935666666

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.98325344276046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.940112638280322

> <JCHEM_PKA_STRONGEST_BASIC>
6.742964880891171

> <JCHEM_POLAR_SURFACE_AREA>
150.28

> <JCHEM_REFRACTIVITY>
85.00059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(3H-imidazol-4-yl)-2-[(4-oxoazetidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248799
     RDKit          3D
Azetirelin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.7745   -2.4468   -1.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.7563   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3737   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.2846   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    0.0496    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.1178    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.7752    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.1896    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.0660    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5595   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.5331    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    2.0388    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    2.5731   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.7522   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    3.2804   -2.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    3.4112   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    2.9879   -1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.0972    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -0.9389    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.1977    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.5734    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.8622   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -3.4639    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -4.4724    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -2.4027    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -2.6674   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -2.7499   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.2199   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3993   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.8447    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.1394    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.0952    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.0141    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.6926    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2302    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5044    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    2.3204    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.5496   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    3.8077   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    3.0117   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    0.0849   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -0.8503    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.7606   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -3.2419    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.3002    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 17 13  1  0
 25 21  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  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       2.883   2.419   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.343   2.419   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.867   0.954   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.113   0.049   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       3.359   0.954   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.113  -1.491   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.780  -2.261   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.447  -2.261   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.447  -3.801   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.113  -4.571   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.952  -6.102   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       0.446  -6.422   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.324  -5.089   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       0.706  -3.944   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.781  -1.491   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.114  -3.801   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.448  -1.491   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.846  -0.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.334  -0.402   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.668   0.368   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       8.935  -1.889   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.597   0.479   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.742   1.509   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      -0.918  -1.028   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15    8   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   22                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   18                                                       
CONECT   23    3   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0248799
HETATM    1  N1  UNL     1       3.775  -2.447  -1.585  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.872  -1.756  -0.741  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.952  -2.374  -0.148  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.981  -0.285  -0.528  1.00  0.00           C  
HETATM    5  C3  UNL     1       4.263   0.050   0.150  1.00  0.00           C  
HETATM    6  C4  UNL     1       3.927   1.118   1.134  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.490   0.775   1.510  1.00  0.00           C  
HETATM    8  N2  UNL     1       1.902   0.190   0.345  1.00  0.00           N  
HETATM    9  C6  UNL     1       0.540   0.066   0.054  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.302  -0.560  -1.073  1.00  0.00           O  
HETATM   11  C7  UNL     1      -0.617   0.533   0.836  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.797   2.039   0.806  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.993   2.573  -0.531  1.00  0.00           C  
HETATM   14  C10 UNL     1      -2.184   2.752  -1.187  1.00  0.00           C  
HETATM   15  N3  UNL     1      -1.934   3.280  -2.424  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.607   3.411  -2.495  1.00  0.00           C  
HETATM   17  N4  UNL     1      -0.033   2.988  -1.360  1.00  0.00           N  
HETATM   18  N5  UNL     1      -1.839  -0.097   0.329  1.00  0.00           N  
HETATM   19  C12 UNL     1      -2.655  -0.939   1.122  1.00  0.00           C  
HETATM   20  O3  UNL     1      -2.366  -1.198   2.340  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.891  -1.573   0.600  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.671  -2.862  -0.177  1.00  0.00           C  
HETATM   23  C15 UNL     1      -4.762  -3.464   0.625  1.00  0.00           C  
HETATM   24  O4  UNL     1      -5.514  -4.472   0.531  1.00  0.00           O  
HETATM   25  N6  UNL     1      -4.594  -2.403   1.554  1.00  0.00           N  
HETATM   26  H1  UNL     1       3.501  -2.667  -2.584  1.00  0.00           H  
HETATM   27  H2  UNL     1       4.727  -2.750  -1.234  1.00  0.00           H  
HETATM   28  H3  UNL     1       2.954   0.220  -1.517  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.066   0.399  -0.532  1.00  0.00           H  
HETATM   30  H5  UNL     1       4.606  -0.845   0.745  1.00  0.00           H  
HETATM   31  H6  UNL     1       3.919   2.139   0.690  1.00  0.00           H  
HETATM   32  H7  UNL     1       4.535   1.095   2.041  1.00  0.00           H  
HETATM   33  H8  UNL     1       2.587   0.014   2.347  1.00  0.00           H  
HETATM   34  H9  UNL     1       2.045   1.693   1.872  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.503   0.230   1.875  1.00  0.00           H  
HETATM   36  H11 UNL     1       0.062   2.504   1.289  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.675   2.320   1.478  1.00  0.00           H  
HETATM   38  H13 UNL     1      -3.192   2.550  -0.880  1.00  0.00           H  
HETATM   39  H14 UNL     1      -0.094   3.808  -3.364  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.017   3.012  -1.221  1.00  0.00           H  
HETATM   41  H16 UNL     1      -2.112   0.085  -0.653  1.00  0.00           H  
HETATM   42  H17 UNL     1      -4.549  -0.850   0.053  1.00  0.00           H  
HETATM   43  H18 UNL     1      -3.897  -2.761  -1.255  1.00  0.00           H  
HETATM   44  H19 UNL     1      -2.656  -3.242   0.019  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.885  -2.300   2.547  1.00  0.00           H  
CONECT    1    2   26   27
CONECT    2    3    3    4
CONECT    4    5    8   28
CONECT    5    6   29   30
CONECT    6    7   31   32
CONECT    7    8   33   34
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   18   35
CONECT   12   13   36   37
CONECT   13   14   14   17
CONECT   14   15   38
CONECT   15   16   16
CONECT   16   17   39
CONECT   17   40
CONECT   18   19   41
CONECT   19   20   20   21
CONECT   21   22   25   42
CONECT   22   23   43   44
CONECT   23   24   24   25
CONECT   25   45
END

HMDB0248799
     RDKit          3D
Azetirelin
 45 47  0  0  0  0  0  0  0  0999 V2000
    3.7745   -2.4468   -1.5850 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -1.7563   -0.7408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -2.3737   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9808   -0.2846   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2625    0.0496    0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.1178    1.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4905    0.7752    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9018    0.1896    0.3451 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.0660    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.5595   -1.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175    0.5331    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7972    2.0388    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9933    2.5731   -0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    2.7522   -1.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9336    3.2804   -2.4235 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6075    3.4112   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334    2.9879   -1.3601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8393   -0.0972    0.3285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552   -0.9389    1.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3663   -1.1977    2.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8912   -1.5734    0.6004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.8622   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7623   -3.4639    0.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -4.4724    0.5311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -2.4027    1.5538 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -2.6674   -2.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7267   -2.7499   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.2199   -1.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3993   -0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -0.8447    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9195    2.1394    0.6898 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5351    1.0952    2.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5870    0.0141    2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0452    1.6926    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033    0.2302    1.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0619    2.5044    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6749    2.3204    1.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    2.5496   -0.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0943    3.8077   -3.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0172    3.0117   -1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    0.0849   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5489   -0.8503    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8969   -2.7606   -1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557   -3.2419    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8849   -2.3002    2.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 11 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
  8  4  1  0
 17 13  1  0
 25 21  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 14 38  1  0
 16 39  1  0
 17 40  1  0
 18 41  1  0
 21 42  1  0
 22 43  1  0
 22 44  1  0
 25 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₅H₂₀N₆O₄

Average Molecular Weight

348.363

Monoisotopic Molecular Weight

348.154603148

IUPAC Name

1-[3-(1H-imidazol-5-yl)-2-[(4-oxoazetidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

Traditional Name

1-[3-(3H-imidazol-4-yl)-2-[(4-oxoazetidin-2-yl)formamido]propanoyl]pyrrolidine-2-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1

InChI Identifier

InChI=1S/C15H20N6O4/c16-13(23)11-2-1-3-21(11)15(25)10(4-8-6-17-7-18-8)20-14(24)9-5-12(22)19-9/h6-7,9-11H,1-5H2,(H2,16,23)(H,17,18)(H,19,22)(H,20,24)

InChI Key

WBGUMUGCONUXFK-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
Monobactam
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alpha-amino acid or derivatives
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Azole
Beta-lactam
Heteroaromatic compound
Imidazole
Tertiary carboxylic acid amide
Pyrrolidine
Azetidine
Carboxamide group
Lactam
Secondary carboxylic acid amide
Primary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
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	-2.3	ALOGPS
logP	-3.6	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	10.94	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	85 m³·mol⁻¹	ChemAxon
Polarizability	33.69 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	170.246	30932474
DeepCCS	[M-H]-	167.888	30932474
DeepCCS	[M-2H]-	201.29	30932474
DeepCCS	[M+Na]+	176.518	30932474
AllCCS	[M+H]+	179.5	32859911
AllCCS	[M+H-H2O]+	176.6	32859911
AllCCS	[M+NH4]+	182.1	32859911
AllCCS	[M+Na]+	182.9	32859911
AllCCS	[M-H]-	180.3	32859911
AllCCS	[M+Na-2H]-	179.8	32859911
AllCCS	[M+HCOO]-	179.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Azetirelin	NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1	3694.3	Standard polar	33892256
Azetirelin	NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1	2954.7	Standard non polar	33892256
Azetirelin	NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1)NC(=O)C1CC(=O)N1	3721.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Azetirelin,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	3380.8	Semi standard non polar	33892256
Azetirelin,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	3213.0	Standard non polar	33892256
Azetirelin,1TMS,isomer #1	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	5647.0	Standard polar	33892256
Azetirelin,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	3482.3	Semi standard non polar	33892256
Azetirelin,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	3156.2	Standard non polar	33892256
Azetirelin,1TMS,isomer #2	C[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	5941.3	Standard polar	33892256
Azetirelin,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3321.7	Semi standard non polar	33892256
Azetirelin,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3069.5	Standard non polar	33892256
Azetirelin,1TMS,isomer #3	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	5813.7	Standard polar	33892256
Azetirelin,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3237.4	Semi standard non polar	33892256
Azetirelin,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3185.6	Standard non polar	33892256
Azetirelin,1TMS,isomer #4	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	5603.2	Standard polar	33892256
Azetirelin,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C	3391.8	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C	3278.3	Standard non polar	33892256
Azetirelin,2TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C	5249.5	Standard polar	33892256
Azetirelin,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1	3457.6	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1	3225.9	Standard non polar	33892256
Azetirelin,2TMS,isomer #2	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1	5363.1	Standard polar	33892256
Azetirelin,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	3277.9	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	3175.7	Standard non polar	33892256
Azetirelin,2TMS,isomer #3	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	5160.5	Standard polar	33892256
Azetirelin,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C	3226.7	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C	3258.3	Standard non polar	33892256
Azetirelin,2TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C	4962.2	Standard polar	33892256
Azetirelin,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3398.5	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3162.2	Standard non polar	33892256
Azetirelin,2TMS,isomer #5	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	5523.5	Standard polar	33892256
Azetirelin,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3321.1	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	3257.1	Standard non polar	33892256
Azetirelin,2TMS,isomer #6	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O	5391.8	Standard polar	33892256
Azetirelin,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3119.1	Semi standard non polar	33892256
Azetirelin,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3168.2	Standard non polar	33892256
Azetirelin,2TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	5308.0	Standard polar	33892256
Azetirelin,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C	3471.7	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C	3326.5	Standard non polar	33892256
Azetirelin,3TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C	4903.0	Standard polar	33892256
Azetirelin,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3283.3	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3246.8	Standard non polar	33892256
Azetirelin,3TMS,isomer #2	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4702.7	Standard polar	33892256
Azetirelin,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3253.2	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3359.1	Standard non polar	33892256
Azetirelin,3TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4588.0	Standard polar	33892256
Azetirelin,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	3344.9	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	3249.3	Standard non polar	33892256
Azetirelin,3TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C	4850.4	Standard polar	33892256
Azetirelin,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C	3320.4	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C	3301.8	Standard non polar	33892256
Azetirelin,3TMS,isomer #5	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C	4691.7	Standard polar	33892256
Azetirelin,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3108.2	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3237.9	Standard non polar	33892256
Azetirelin,3TMS,isomer #6	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4496.1	Standard polar	33892256
Azetirelin,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3238.1	Semi standard non polar	33892256
Azetirelin,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	3275.7	Standard non polar	33892256
Azetirelin,3TMS,isomer #7	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C	5039.2	Standard polar	33892256
Azetirelin,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3383.2	Semi standard non polar	33892256
Azetirelin,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3349.7	Standard non polar	33892256
Azetirelin,4TMS,isomer #1	C[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4428.9	Standard polar	33892256
Azetirelin,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3376.0	Semi standard non polar	33892256
Azetirelin,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	3424.3	Standard non polar	33892256
Azetirelin,4TMS,isomer #2	C[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C	4346.5	Standard polar	33892256
Azetirelin,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3212.4	Semi standard non polar	33892256
Azetirelin,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3342.3	Standard non polar	33892256
Azetirelin,4TMS,isomer #3	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	4157.9	Standard polar	33892256
Azetirelin,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3245.4	Semi standard non polar	33892256
Azetirelin,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	3335.1	Standard non polar	33892256
Azetirelin,4TMS,isomer #4	C[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C)[Si](C)(C)C	4265.3	Standard polar	33892256
Azetirelin,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3359.2	Semi standard non polar	33892256
Azetirelin,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3462.9	Standard non polar	33892256
Azetirelin,5TMS,isomer #1	C[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	3998.8	Standard polar	33892256
Azetirelin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	3637.5	Semi standard non polar	33892256
Azetirelin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	3411.2	Standard non polar	33892256
Azetirelin,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1	5520.2	Standard polar	33892256
Azetirelin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	3735.0	Semi standard non polar	33892256
Azetirelin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	3361.7	Standard non polar	33892256
Azetirelin,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C=NC=C1CC(NC(=O)C1CC(=O)N1)C(=O)N1CCCC1C(N)=O	5872.9	Standard polar	33892256
Azetirelin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3566.9	Semi standard non polar	33892256
Azetirelin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3292.5	Standard non polar	33892256
Azetirelin,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	5710.2	Standard polar	33892256
Azetirelin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3551.9	Semi standard non polar	33892256
Azetirelin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	3392.2	Standard non polar	33892256
Azetirelin,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O	5581.8	Standard polar	33892256
Azetirelin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3843.0	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3640.9	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	5084.5	Standard polar	33892256
Azetirelin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1	3953.2	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1	3624.8	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1	5175.4	Standard polar	33892256
Azetirelin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3739.5	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3554.7	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	4987.8	Standard polar	33892256
Azetirelin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	3737.9	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	3618.3	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	4873.0	Standard polar	33892256
Azetirelin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3881.5	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3570.5	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	5341.6	Standard polar	33892256
Azetirelin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3851.2	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	3664.6	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O	5255.1	Standard polar	33892256
Azetirelin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3677.2	Semi standard non polar	33892256
Azetirelin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3567.6	Standard non polar	33892256
Azetirelin,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	5188.3	Standard polar	33892256
Azetirelin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	4151.7	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3880.5	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	4750.7	Standard polar	33892256
Azetirelin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3982.6	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3764.6	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4581.0	Standard polar	33892256
Azetirelin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3995.0	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3861.1	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4521.1	Standard polar	33892256
Azetirelin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	4060.2	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	3814.6	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1)[Si](C)(C)C(C)(C)C	4707.0	Standard polar	33892256
Azetirelin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	4055.4	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	3857.7	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)NC(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C	4615.7	Standard polar	33892256
Azetirelin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3858.1	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3748.7	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=C[NH]1)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4486.6	Standard polar	33892256
Azetirelin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	4005.5	Semi standard non polar	33892256
Azetirelin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	3854.9	Standard non polar	33892256
Azetirelin,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(N)=O)[Si](C)(C)C(C)(C)C	4918.3	Standard polar	33892256
Azetirelin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4274.9	Semi standard non polar	33892256
Azetirelin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4035.8	Standard non polar	33892256
Azetirelin,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1CC(=O)N1)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4399.2	Standard polar	33892256
Azetirelin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4299.0	Semi standard non polar	33892256
Azetirelin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4118.6	Standard non polar	33892256
Azetirelin,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)NC(CC1=CN=CN1[Si](C)(C)C(C)(C)C)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4364.7	Standard polar	33892256
Azetirelin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4149.7	Semi standard non polar	33892256
Azetirelin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4001.6	Standard non polar	33892256
Azetirelin,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)CC1C(=O)N(C(CC1=CN=C[NH]1)C(=O)N1CCCC1C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4212.3	Standard polar	33892256
Azetirelin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4179.7	Semi standard non polar	33892256
Azetirelin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4027.7	Standard non polar	33892256
Azetirelin,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)NC(=O)C1CCCN1C(=O)C(CC1=CN=CN1[Si](C)(C)C(C)(C)C)N(C(=O)C1CC(=O)N1[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4344.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Azetirelin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0aba-9151000000-0435ec370fdc8d708b4e	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Azetirelin 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 - Azetirelin 10V, Positive-QTOF	splash10-0002-0029000000-bb0b4ed89a114adec704	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azetirelin 20V, Positive-QTOF	splash10-001a-1479000000-f255d9ca2fcb6ae41a24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azetirelin 40V, Positive-QTOF	splash10-022i-9720000000-aab45ff915e637fff9f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azetirelin 10V, Negative-QTOF	splash10-0002-0029000000-715debc02ed962b782fd	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azetirelin 20V, Negative-QTOF	splash10-0007-9546000000-55742ca063ffbf18213c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Azetirelin 40V, Negative-QTOF	splash10-0006-9210000000-4516316d6794ace02b22	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

10657965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13469008

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 Azetirelin (HMDB0248799)

MOL for HMDB0248799 (Azetirelin)

3D MOL for HMDB0248799 (Azetirelin)

3D SDF for HMDB0248799 (Azetirelin)

3D-SDF for HMDB0248799 (Azetirelin)

PDB for HMDB0248799 (Azetirelin)

3D PDB for HMDB0248799 (Azetirelin)

SMILES for HMDB0248799 (Azetirelin)

INCHI for HMDB0248799 (Azetirelin)

Structure for HMDB0248799 (Azetirelin)

3D Structure for HMDB0248799 (Azetirelin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra