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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 04:06:46 UTC

Update Date

2021-09-26 23:00:35 UTC

HMDB ID

HMDB0249597

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Capromorelin

Description

Capromorelin belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond. Based on a literature review a significant number of articles have been published on Capromorelin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Capromorelin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Capromorelin 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

  Mrv1652309112106072D          

 37 40  0  0  0  0            999 V2000
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -2.4750    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
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 24 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END

HMDB0249597
     RDKit          3D
Capromorelin
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4235    4.4586   -2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1652309112106072D          

 37 40  0  0  0  0            999 V2000
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 24 36  1  0  0  0  0
  2 37  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249597

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1N=C2CCN(CC2(CC2=CC=CC=C2)C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)

> <INCHI_KEY>
KVLLHLWBPNCVNR-UHFFFAOYSA-N

> <FORMULA>
C28H35N5O4

> <MOLECULAR_WEIGHT>
505.619

> <EXACT_MASS>
505.268904627

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
55.02933474374826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-{3a-benzyl-2-methyl-3-oxo-2H,3H,3aH,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(benzyloxy)-1-oxopropan-2-yl)-2-amino-2-methylpropanamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.000897813999999

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.151091913139137

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.189243088749237

> <JCHEM_PKA_STRONGEST_BASIC>
8.341674156902402

> <JCHEM_POLAR_SURFACE_AREA>
117.33

> <JCHEM_REFRACTIVITY>
140.1712

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-{3a-benzyl-2-methyl-3-oxo-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(benzyloxy)-1-oxopropan-2-yl)-2-amino-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249597
     RDKit          3D
Capromorelin
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4235    4.4586   -2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0995   -2.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.4139   -3.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.2351   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.1509   -3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -0.7406   -3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.3851   -1.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.2010   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -2.1852   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.0222    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.2575    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.2713   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.4019    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    2.6583   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    3.4383    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    4.5889    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    4.9884   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    4.2090   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    3.0615   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -2.0905    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -2.8998    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.6878    2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -3.9809    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -3.8113    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -5.2852    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -4.1266    1.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.7274   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.9843   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -0.1888   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5451    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.4358    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.7383    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.1639    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -0.2666    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.0266    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.2635   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    2.6479    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    4.8843   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    5.0424   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    4.4245   -2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.4809   -4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.5214   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.8173   -3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.7240   -3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.0089    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.1761    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.3203    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    1.4752    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.3524   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    3.1400    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    5.2287    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    5.8902   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    4.5129   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.4727   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.2315    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -4.6811    4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.8531    4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -2.9051    4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -5.2306    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -5.2952    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -6.1625    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -4.5482    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -4.8370    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.6085   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.5211    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.0040   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.1067   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.9361    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -2.4422    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.4108    3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    0.2181    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    0.7503    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  2  0
 36  2  1  0
 28  4  1  0
 35 30  1  0
 19 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  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       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.000  -6.160   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       3.525  -8.395   0.000  0.00  0.00           O+0
HETATM   19  N   UNK     0       5.335  -6.160   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       9.467  -4.144   0.000  0.00  0.00           N+0
HETATM   24  N   UNK     0      10.372  -5.390   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.467  -6.636   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.943  -8.101   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       8.002  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.163  -7.692   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.917  -8.597   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.078 -10.128   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.832 -11.034   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.425 -10.407   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.264  -8.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.510  -7.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.912  -5.390   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    4   37                                             
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   28                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   22   28   29                                             
CONECT   28   27   19                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   24                                                            
CONECT   37    2                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

COMPND    HMDB0249597
HETATM    1  C1  UNL     1       3.424   4.459  -2.301  1.00  0.00           C  
HETATM    2  N1  UNL     1       2.922   3.099  -2.198  1.00  0.00           N  
HETATM    3  N2  UNL     1       2.426   2.414  -3.297  1.00  0.00           N  
HETATM    4  C2  UNL     1       2.043   1.235  -2.963  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.459   0.151  -3.750  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.547  -0.741  -3.006  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.287  -0.385  -1.627  1.00  0.00           N  
HETATM    8  C5  UNL     1      -0.638  -1.201  -0.917  1.00  0.00           C  
HETATM    9  O1  UNL     1      -1.139  -2.185  -1.556  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.068  -1.022   0.468  1.00  0.00           C  
HETATM   11  C7  UNL     1      -1.872   0.257   0.693  1.00  0.00           C  
HETATM   12  O2  UNL     1      -3.028   0.271  -0.043  1.00  0.00           O  
HETATM   13  C8  UNL     1      -3.789   1.402   0.128  1.00  0.00           C  
HETATM   14  C9  UNL     1      -3.088   2.658  -0.245  1.00  0.00           C  
HETATM   15  C10 UNL     1      -2.383   3.438   0.622  1.00  0.00           C  
HETATM   16  C11 UNL     1      -1.763   4.589   0.187  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.832   4.988  -1.132  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.541   4.209  -2.015  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.156   3.062  -1.565  1.00  0.00           C  
HETATM   20  N4  UNL     1      -1.966  -2.090   0.900  1.00  0.00           N  
HETATM   21  C15 UNL     1      -1.697  -2.900   2.022  1.00  0.00           C  
HETATM   22  O3  UNL     1      -0.643  -2.688   2.670  1.00  0.00           O  
HETATM   23  C16 UNL     1      -2.584  -3.981   2.477  1.00  0.00           C  
HETATM   24  C17 UNL     1      -3.017  -3.811   3.916  1.00  0.00           C  
HETATM   25  C18 UNL     1      -1.791  -5.285   2.363  1.00  0.00           C  
HETATM   26  N5  UNL     1      -3.755  -4.127   1.656  1.00  0.00           N  
HETATM   27  C19 UNL     1       0.903   0.727  -0.932  1.00  0.00           C  
HETATM   28  C20 UNL     1       2.262   0.984  -1.512  1.00  0.00           C  
HETATM   29  C21 UNL     1       3.149  -0.189  -1.295  1.00  0.00           C  
HETATM   30  C22 UNL     1       3.454  -0.545   0.084  1.00  0.00           C  
HETATM   31  C23 UNL     1       2.684  -1.436   0.772  1.00  0.00           C  
HETATM   32  C24 UNL     1       3.013  -1.738   2.074  1.00  0.00           C  
HETATM   33  C25 UNL     1       4.100  -1.164   2.697  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.881  -0.267   2.010  1.00  0.00           C  
HETATM   35  C27 UNL     1       4.535   0.027   0.702  1.00  0.00           C  
HETATM   36  C28 UNL     1       2.842   2.264  -1.053  1.00  0.00           C  
HETATM   37  O4  UNL     1       3.223   2.648   0.078  1.00  0.00           O  
HETATM   38  H1  UNL     1       3.702   4.884  -1.337  1.00  0.00           H  
HETATM   39  H2  UNL     1       2.681   5.042  -2.872  1.00  0.00           H  
HETATM   40  H3  UNL     1       4.348   4.425  -2.939  1.00  0.00           H  
HETATM   41  H4  UNL     1       2.323  -0.481  -4.115  1.00  0.00           H  
HETATM   42  H5  UNL     1       0.995   0.521  -4.710  1.00  0.00           H  
HETATM   43  H6  UNL     1       0.827  -1.817  -3.026  1.00  0.00           H  
HETATM   44  H7  UNL     1      -0.458  -0.724  -3.529  1.00  0.00           H  
HETATM   45  H8  UNL     1      -0.218  -1.009   1.167  1.00  0.00           H  
HETATM   46  H9  UNL     1      -1.300   1.176   0.508  1.00  0.00           H  
HETATM   47  H10 UNL     1      -2.168   0.320   1.780  1.00  0.00           H  
HETATM   48  H11 UNL     1      -4.052   1.475   1.210  1.00  0.00           H  
HETATM   49  H12 UNL     1      -4.713   1.352  -0.501  1.00  0.00           H  
HETATM   50  H13 UNL     1      -2.323   3.140   1.643  1.00  0.00           H  
HETATM   51  H14 UNL     1      -1.195   5.229   0.854  1.00  0.00           H  
HETATM   52  H15 UNL     1      -1.347   5.890  -1.481  1.00  0.00           H  
HETATM   53  H16 UNL     1      -2.602   4.513  -3.051  1.00  0.00           H  
HETATM   54  H17 UNL     1      -3.705   2.473  -2.287  1.00  0.00           H  
HETATM   55  H18 UNL     1      -2.817  -2.232   0.343  1.00  0.00           H  
HETATM   56  H19 UNL     1      -3.668  -4.681   4.155  1.00  0.00           H  
HETATM   57  H20 UNL     1      -2.157  -3.853   4.614  1.00  0.00           H  
HETATM   58  H21 UNL     1      -3.627  -2.905   4.030  1.00  0.00           H  
HETATM   59  H22 UNL     1      -1.268  -5.231   1.389  1.00  0.00           H  
HETATM   60  H23 UNL     1      -1.014  -5.295   3.147  1.00  0.00           H  
HETATM   61  H24 UNL     1      -2.439  -6.162   2.378  1.00  0.00           H  
HETATM   62  H25 UNL     1      -3.427  -4.548   0.741  1.00  0.00           H  
HETATM   63  H26 UNL     1      -4.376  -4.837   2.099  1.00  0.00           H  
HETATM   64  H27 UNL     1       0.271   1.609  -1.187  1.00  0.00           H  
HETATM   65  H28 UNL     1       0.966   0.521   0.152  1.00  0.00           H  
HETATM   66  H29 UNL     1       4.083   0.004  -1.907  1.00  0.00           H  
HETATM   67  H30 UNL     1       2.728  -1.107  -1.776  1.00  0.00           H  
HETATM   68  H31 UNL     1       1.827  -1.936   0.374  1.00  0.00           H  
HETATM   69  H32 UNL     1       2.429  -2.442   2.662  1.00  0.00           H  
HETATM   70  H33 UNL     1       4.348  -1.411   3.722  1.00  0.00           H  
HETATM   71  H34 UNL     1       5.757   0.218   2.461  1.00  0.00           H  
HETATM   72  H35 UNL     1       5.186   0.750   0.177  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   36
CONECT    3    4    4
CONECT    4    5   28
CONECT    5    6   41   42
CONECT    6    7   43   44
CONECT    7    8   27
CONECT    8    9    9   10
CONECT   10   11   20   45
CONECT   11   12   46   47
CONECT   12   13
CONECT   13   14   48   49
CONECT   14   15   15   19
CONECT   15   16   50
CONECT   16   17   17   51
CONECT   17   18   52
CONECT   18   19   19   53
CONECT   19   54
CONECT   20   21   55
CONECT   21   22   22   23
CONECT   23   24   25   26
CONECT   24   56   57   58
CONECT   25   59   60   61
CONECT   26   62   63
CONECT   27   28   64   65
CONECT   28   29   36
CONECT   29   30   66   67
CONECT   30   31   31   35
CONECT   31   32   68
CONECT   32   33   33   69
CONECT   33   34   70
CONECT   34   35   35   71
CONECT   35   72
CONECT   36   37   37
END

HMDB0249597
     RDKit          3D
Capromorelin
 72 75  0  0  0  0  0  0  0  0999 V2000
    3.4235    4.4586   -2.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    3.0995   -2.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257    2.4139   -3.2973 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    1.2351   -2.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594    0.1509   -3.7501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -0.7406   -3.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.3851   -1.6271 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -1.2010   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -2.1852   -1.5564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0681   -1.0222    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.2575    0.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.2713   -0.0430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7890    1.4019    0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0885    2.6583   -0.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3834    3.4383    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626    4.5889    0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8322    4.9884   -1.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407    4.2090   -2.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1559    3.0615   -1.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -2.0905    0.8998 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -2.8998    2.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431   -2.6878    2.6704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -3.9809    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -3.8113    3.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7913   -5.2852    2.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7547   -4.1266    1.6559 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027    0.7274   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618    0.9843   -1.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1485   -0.1888   -1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5451    0.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838   -1.4358    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133   -1.7383    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -1.1639    2.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806   -0.2666    2.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5350    0.0266    0.7019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    2.2635   -1.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    2.6479    0.0781 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7017    4.8843   -1.3372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813    5.0424   -2.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    4.4245   -2.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231   -0.4809   -4.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    0.5214   -4.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273   -1.8173   -3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581   -0.7240   -3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2181   -1.0089    1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2999    1.1761    0.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1684    0.3203    1.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0525    1.4752    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7127    1.3524   -0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227    3.1400    1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1951    5.2287    0.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    5.8902   -1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    4.5129   -3.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    2.4727   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8171   -2.2315    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6677   -4.6811    4.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1568   -3.8531    4.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6269   -2.9051    4.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678   -5.2306    1.3889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142   -5.2952    3.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394   -6.1625    2.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4270   -4.5482    0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3761   -4.8370    2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708    1.6085   -1.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    0.5211    0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0831    0.0040   -1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7280   -1.1067   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -1.9361    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -2.4422    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3483   -1.4108    3.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7566    0.2181    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1858    0.7503    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 10 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 23 26  1  0
  7 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 28 36  1  0
 36 37  2  0
 36  2  1  0
 28  4  1  0
 35 30  1  0
 19 14  1  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  5 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
 10 45  1  0
 11 46  1  0
 11 47  1  0
 13 48  1  0
 13 49  1  0
 15 50  1  0
 16 51  1  0
 17 52  1  0
 18 53  1  0
 19 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 26 62  1  0
 26 63  1  0
 27 64  1  0
 27 65  1  0
 29 66  1  0
 29 67  1  0
 31 68  1  0
 32 69  1  0
 33 70  1  0
 34 71  1  0
 35 72  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₅N₅O₄

Average Molecular Weight

505.619

Monoisotopic Molecular Weight

505.268904627

IUPAC Name

N-(1-{3a-benzyl-2-methyl-3-oxo-2H,3H,3aH,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(benzyloxy)-1-oxopropan-2-yl)-2-amino-2-methylpropanamide

Traditional Name

N-(1-{3a-benzyl-2-methyl-3-oxo-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-3-(benzyloxy)-1-oxopropan-2-yl)-2-amino-2-methylpropanamide

CAS Registry Number

Not Available

SMILES

CN1N=C2CCN(CC2(CC2=CC=CC=C2)C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N

InChI Identifier

InChI=1S/C28H35N5O4/c1-27(2,29)25(35)30-22(18-37-17-21-12-8-5-9-13-21)24(34)33-15-14-23-28(19-33,26(36)32(3)31-23)16-20-10-6-4-7-11-20/h4-13,22H,14-19,29H2,1-3H3,(H,30,35)

InChI Key

KVLLHLWBPNCVNR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipeptides. These are organic compounds containing a sequence of exactly two alpha-amino acids joined by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Dipeptides

Alternative Parents

Substituents

Alpha-dipeptide
N-acyl-alpha amino acid or derivatives
Benzylpiperidine
3-benzylpiperidine
Alpha-amino acid amide
Alpha-amino acid or derivatives
Benzylether
N-acyl-piperidine
Monocyclic benzene moiety
Benzenoid
Piperidine
Pyrazolinone
Tertiary carboxylic acid amide
Pyrazoline
Amino acid or derivatives
Carboxamide group
N-alkylated hydrazone
Secondary carboxylic acid amide
Organoheterocyclic compound
Azacycle
Ether
Dialkyl ether
Organonitrogen compound
Primary aliphatic amine
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Amine
Primary amine
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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 (HMDB: HMDB0249597)

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	1.59	ALOGPS
logP	2	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	8.34	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.33 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	140.17 m³·mol⁻¹	ChemAxon
Polarizability	55.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	219.661	30932474
DeepCCS	[M-H]-	217.265	30932474
DeepCCS	[M-2H]-	250.152	30932474
DeepCCS	[M+Na]+	225.707	30932474
AllCCS	[M+H]+	220.6	32859911
AllCCS	[M+H-H2O]+	218.9	32859911
AllCCS	[M+NH4]+	222.2	32859911
AllCCS	[M+Na]+	222.7	32859911
AllCCS	[M-H]-	214.8	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	218.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capromorelin	CN1N=C2CCN(CC2(CC2=CC=CC=C2)C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N	4691.7	Standard polar	33892256
Capromorelin	CN1N=C2CCN(CC2(CC2=CC=CC=C2)C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N	3326.0	Standard non polar	33892256
Capromorelin	CN1N=C2CCN(CC2(CC2=CC=CC=C2)C1=O)C(=O)C(COCC1=CC=CC=C1)NC(=O)C(C)(C)N	4031.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Capromorelin,1TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3985.8	Semi standard non polar	33892256
Capromorelin,1TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3731.1	Standard non polar	33892256
Capromorelin,1TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5533.8	Standard polar	33892256
Capromorelin,1TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3818.2	Semi standard non polar	33892256
Capromorelin,1TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3715.0	Standard non polar	33892256
Capromorelin,1TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5712.9	Standard polar	33892256
Capromorelin,2TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3859.1	Semi standard non polar	33892256
Capromorelin,2TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3766.8	Standard non polar	33892256
Capromorelin,2TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5392.7	Standard polar	33892256
Capromorelin,2TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4017.5	Semi standard non polar	33892256
Capromorelin,2TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3877.9	Standard non polar	33892256
Capromorelin,2TMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5521.6	Standard polar	33892256
Capromorelin,3TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3946.4	Semi standard non polar	33892256
Capromorelin,3TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3924.1	Standard non polar	33892256
Capromorelin,3TMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5315.7	Standard polar	33892256
Capromorelin,1TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4163.1	Semi standard non polar	33892256
Capromorelin,1TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3930.3	Standard non polar	33892256
Capromorelin,1TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5596.3	Standard polar	33892256
Capromorelin,1TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4014.6	Semi standard non polar	33892256
Capromorelin,1TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	3917.4	Standard non polar	33892256
Capromorelin,1TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5781.0	Standard polar	33892256
Capromorelin,2TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4201.5	Semi standard non polar	33892256
Capromorelin,2TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4150.0	Standard non polar	33892256
Capromorelin,2TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5468.9	Standard polar	33892256
Capromorelin,2TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4351.2	Semi standard non polar	33892256
Capromorelin,2TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4232.6	Standard non polar	33892256
Capromorelin,2TBDMS,isomer #2	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)NC(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5548.4	Standard polar	33892256
Capromorelin,3TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4451.0	Semi standard non polar	33892256
Capromorelin,3TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	4468.8	Standard non polar	33892256
Capromorelin,3TBDMS,isomer #1	CN1N=C2CCN(C(=O)C(COCC3=CC=CC=C3)N(C(=O)C(C)(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CC2(CC2=CC=CC=C2)C1=O	5346.1	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 10V, Positive-QTOF	splash10-0a4i-2010490000-117ed4b8726f09c39d66	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 20V, Positive-QTOF	splash10-0a4l-9032320000-ea2f57c654ac56a7ae1f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 40V, Positive-QTOF	splash10-0006-9010000000-7a6890b034652c8e6173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 10V, Negative-QTOF	splash10-0udi-0000390000-34201ab7b3648bf04018	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 20V, Negative-QTOF	splash10-0udj-6493230000-10df5109d7a3e6ee2a16	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capromorelin 40V, Negative-QTOF	splash10-002e-9384100000-53eed8ac5cc1d31a0704	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

11182907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Capromorelin

METLIN ID

Not Available

PubChem Compound

18000481

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 Capromorelin (HMDB0249597)

MOL for HMDB0249597 (Capromorelin)

3D MOL for HMDB0249597 (Capromorelin)

3D SDF for HMDB0249597 (Capromorelin)

3D-SDF for HMDB0249597 (Capromorelin)

PDB for HMDB0249597 (Capromorelin)

3D PDB for HMDB0249597 (Capromorelin)

SMILES for HMDB0249597 (Capromorelin)

INCHI for HMDB0249597 (Capromorelin)

Structure for HMDB0249597 (Capromorelin)

3D Structure for HMDB0249597 (Capromorelin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

MS/MS Spectra