NP-MRD: Showing NP-Card for Catfish GnRH-I (NP0084670)

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Record Information

Version

1.0

Created at

2022-04-29 05:20:31 UTC

Updated at

2022-04-29 05:20:31 UTC

NP-MRD ID

NP0084670

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Catfish GnRH-I

Description

PGlu-His-Trp-Ser-His-Gly-Leu-Asn-Pro-Gly-NH2 belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues. Catfish GnRH-I is found in Clarias batrachus , Clarias gariepinus and Clarias macrocephalus . It was first documented in 1992 (PMID: 1520292). Based on a literature review a significant number of articles have been published on pGlu-His-Trp-Ser-His-Gly-Leu-Asn-Pro-Gly-NH2 (PMID: 35501128) (PMID: 35501127) (PMID: 35501126) (PMID: 35501125).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207202D          

 80 85  0  0  1  0            999 V2000
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   -3.4788    1.2077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4110    0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6650    0.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3409   -0.1362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -0.8821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -0.7775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8006    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

147152  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304292207202D          

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 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 33 37  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  1  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 43 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 50 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  2  0  0  0  0
 61 67  2  0  0  0  0
 55 68  2  0  0  0  0
 48 69  2  0  0  0  0
 41 70  2  0  0  0  0
 38 71  2  0  0  0  0
 29 72  2  0  0  0  0
 24 73  2  0  0  0  0
 11 74  2  0  0  0  0
 75  2  1  1  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 75 79  1  0  0  0  0
 77 80  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0084670

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C50H67N17O13/c1-25(2)12-32(45(75)65-36(16-39(51)69)50(80)67-11-5-8-38(67)49(79)56-20-40(52)70)61-42(72)21-57-43(73)34(14-27-18-53-23-58-27)63-48(78)37(22-68)66-46(76)33(13-26-17-55-30-7-4-3-6-29(26)30)62-47(77)35(15-28-19-54-24-59-28)64-44(74)31-9-10-41(71)60-31/h3-4,6-7,17-19,23-25,31-38,55,68H,5,8-16,20-22H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,58)(H,54,59)(H,56,79)(H,57,73)(H,60,71)(H,61,72)(H,62,77)(H,63,78)(H,64,74)(H,65,75)(H,66,76)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

> <INCHI_KEY>
QBWBXPMJBZUUEL-QSVFAHTRSA-N

> <FORMULA>
C50H67N17O13

> <MOLECULAR_WEIGHT>
1114.192

> <EXACT_MASS>
1113.510425285

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
147

> <JCHEM_AVERAGE_POLARIZABILITY>
108.5923900271444

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2S)-3-carbamoyl-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-methylpentanamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-8.418300167666667

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.452477960361245

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.937934467334749

> <JCHEM_PKA_STRONGEST_BASIC>
7.043998519439099

> <JCHEM_POLAR_SURFACE_AREA>
461.76999999999987

> <JCHEM_REFRACTIVITY>
278.1917000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2S)-3-carbamoyl-1-[(2S)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]acetamido}-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      -9.025   0.500   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.152   2.035   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -7.886   2.912   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.494   2.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.367   0.720   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.975   0.062   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.624   0.802   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -2.503  -0.254   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -3.161  -1.647   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -4.688  -1.451   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.228   3.131   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -3.835   2.474   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -2.570   3.351   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.696   4.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.430   5.762   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.023   5.254   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.956   6.479   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       0.079   7.745   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.396   7.302   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.517   8.358   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.163   9.857   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.688  10.300   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.433   9.244   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.177   2.693   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.089   3.570   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       1.481   2.912   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.608   1.377   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.000   0.720   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.747   3.789   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.140   3.131   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       5.405   4.008   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.279   5.543   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.545   6.420   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.579   7.960   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0       8.054   8.403   0.000  0.00  0.00           N+0
HETATM   36  C   UNK     0       8.931   7.137   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       7.998   5.912   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       6.798   3.351   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       8.064   4.228   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       9.456   3.570   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.722   4.447   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      12.115   3.789   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.380   4.666   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.254   6.201   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.520   7.078   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.393   8.613   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.912   6.420   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      14.773   4.008   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      16.039   4.885   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.431   4.228   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.558   2.693   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.950   2.035   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      20.216   2.912   0.000  0.00  0.00           N+0
HETATM   54  O   UNK     0      19.077   0.500   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      18.697   5.105   0.000  0.00  0.00           C+0
HETATM   56  N   UNK     0      18.571   6.639   0.000  0.00  0.00           N+0
HETATM   57  C   UNK     0      17.254   7.439   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      17.608   8.938   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      19.143   9.065   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      19.738   7.644   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      21.237   7.290   0.000  0.00  0.00           C+0
HETATM   62  N   UNK     0      22.292   8.411   0.000  0.00  0.00           N+0
HETATM   63  C   UNK     0      23.791   8.057   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      24.847   9.178   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0      26.346   8.824   0.000  0.00  0.00           N+0
HETATM   66  O   UNK     0      24.404  10.653   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      21.680   5.815   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      20.090   4.447   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      14.900   2.474   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      10.596   5.982   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       6.925   1.816   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       2.621   5.324   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -1.050   1.158   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -5.354   4.666   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -10.545   2.693   0.000  0.00  0.00           C+0
HETATM   76  N   UNK     0     -11.895   1.953   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0     -13.016   3.009   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -12.358   4.401   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -10.831   4.206   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -14.529   2.722   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   75                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    6                                                       
CONECT   11    4   12   74                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   25   73                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   72                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   37                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   33                                                       
CONECT   38   31   39   71                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   70                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   43   49   69                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   50   56   68                                                  
CONECT   56   55   57   60                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   56   61                                                  
CONECT   61   60   62   67                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   61                                                            
CONECT   68   55                                                            
CONECT   69   48                                                            
CONECT   70   41                                                            
CONECT   71   38                                                            
CONECT   72   29                                                            
CONECT   73   24                                                            
CONECT   74   11                                                            
CONECT   75    2   76   79                                                  
CONECT   76   75   77                                                       
CONECT   77   76   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78   75                                                       
CONECT   80   77                                                            
MASTER        0    0    0    0    0    0    0    0   80    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₀H₆₇N₁₇O₁₃

Average Mass

1114.1920 Da

Monoisotopic Mass

1113.51043 Da

IUPAC Name

(2S)-N-[(2S)-3-carbamoyl-1-[(2S)-2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-4-methylpentanamide

Traditional Name

(2S)-N-[(2S)-3-carbamoyl-1-[(2S)-2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]-2-{2-[(2S)-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-(3H-imidazol-4-yl)-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}propanamido]-3-(1H-indol-3-yl)propanamido]propanamido]-3-(3H-imidazol-4-yl)propanamido]acetamido}-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O

InChI Identifier

InChI=1S/C50H67N17O13/c1-25(2)12-32(45(75)65-36(16-39(51)69)50(80)67-11-5-8-38(67)49(79)56-20-40(52)70)61-42(72)21-57-43(73)34(14-27-18-53-23-58-27)63-48(78)37(22-68)66-46(76)33(13-26-17-55-30-7-4-3-6-29(26)30)62-47(77)35(15-28-19-54-24-59-28)64-44(74)31-9-10-41(71)60-31/h3-4,6-7,17-19,23-25,31-38,55,68H,5,8-16,20-22H2,1-2H3,(H2,51,69)(H2,52,70)(H,53,58)(H,54,59)(H,56,79)(H,57,73)(H,60,71)(H,61,72)(H,62,77)(H,63,78)(H,64,74)(H,65,75)(H,66,76)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

InChI Key

QBWBXPMJBZUUEL-QSVFAHTRSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Clarias batrachus	Animalia	KNApSAcK
Clarias gariepinus	Animalia	KNApSAcK
Clarias macrocephalus	Animalia	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polypeptides. These are peptides containing ten or more amino acid residues.

Kingdom

Organic compounds

Super Class

Organic Polymers

Class

Polypeptides

Sub Class

Not Available

Direct Parent

Polypeptides

Alternative Parents

Substituents

Polypeptide
Alpha peptide
Histidine or derivatives
Leucine or derivatives
Proline or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Serine or derivatives
Triptan
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
N-acylpyrrolidine
Pyrrolidine carboxylic acid or derivatives
Pyrrolidine-2-carboxamide
Benzenoid
Substituted pyrrole
Fatty acyl
2-pyrrolidone
Pyrrolidone
Fatty amide
N-acyl-amine
Tertiary carboxylic acid amide
Azole
Pyrrolidine
Imidazole
Heteroaromatic compound
Pyrrole
Primary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Lactam
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Primary alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organic oxygen compound
Alcohol
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	-0.69	ALOGPS
logP	-8.4	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	10.94	ChemAxon
pKa (Strongest Basic)	7.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	461.77 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	278.19 m³·mol⁻¹	ChemAxon
Polarizability	108.59 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00054199

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101932194

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Booke F, Fauser D, Reims N, Bethge M: Unemployment due to the SARS-CoV-2-pandemic among people with and without severe disabilities: a difference-in-differences analysis. Occup Environ Med. 2022 May 2. pii: oemed-2021-108125. doi: 10.1136/oemed-2021-108125. [PubMed:35501128 ]
Ritonja JA, Aronson KJ, Leung M, Flaten L, Topouza DG, Duan QL, Durocher F, Tranmer JE, Bhatti P: Investigating the relationship between melatonin patterns and methylation in circadian genes among day shift and night shift workers. Occup Environ Med. 2022 May 2. pii: oemed-2021-108111. doi: 10.1136/oemed-2021-108111. [PubMed:35501127 ]
Kelly-Reif K, Bertke SJ, Samet J, Sood A, Schubauer-Berigan MK: Health burdens of uranium miners will extend beyond the radiation exposure compensation act deadline. Occup Environ Med. 2022 May 2. pii: oemed-2022-108311. doi: 10.1136/oemed-2022-108311. [PubMed:35501126 ]
Guseva Canu I, Gaillen-Guedy A, Antilla A, Charles S, Fraize-Frontier S, Luce D, McElvenny DM, Merletti F, Michel C, Pukkala E, Schubauer-Berigan MK, Straif K, Wild P, Richardson DB: Lung cancer mortality in the European cohort of titanium dioxide workers: a reanalysis of the exposure-response relationship. Occup Environ Med. 2022 May 2. pii: oemed-2021-108030. doi: 10.1136/oemed-2021-108030. [PubMed:35501125 ]
Bogerd J, Li KW, Janssen-Dommerholt C, Goos H: Two gonadotropin-releasing hormones from African catfish (Clarias gariepinus). Biochem Biophys Res Commun. 1992 Aug 31;187(1):127-34. doi: 10.1016/s0006-291x(05)81468-8. [PubMed:1520292 ]

Showing NP-Card for Catfish GnRH-I (NP0084670)

MOL for NP0084670 (Catfish GnRH-I)

3D MOL for NP0084670 (Catfish GnRH-I)

3D SDF for NP0084670 (Catfish GnRH-I)

3D-SDF for NP0084670 (Catfish GnRH-I)

PDB for NP0084670 (Catfish GnRH-I)

3D PDB for NP0084670 (Catfish GnRH-I)

SMILES for NP0084670 (Catfish GnRH-I)

INCHI for NP0084670 (Catfish GnRH-I)

Structure for NP0084670 (Catfish GnRH-I)

3D Structure for NP0084670 (Catfish GnRH-I)