NP-MRD: Showing NP-Card for Gymnangiamide (NP0026937)

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Record Information

Version

2.0

Created at

2021-06-19 18:41:55 UTC

Updated at

2021-06-29 23:52:46 UTC

NP-MRD ID

NP0026937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Gymnangiamide

Provided By

JEOL Database JEOL Logo

Description

Gymnangiamide is found in Gymnangium regae. Gymnangiamide was first documented in 2004 (PMID: 15104441). Based on a literature review very few articles have been published on Gymnangiamide (PMID: 19354286).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120413D          

112113  0  0  0  0            999 V2000
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M  END

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120413D          

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M  END
> <DATABASE_ID>
NP0026937

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=N[H])N([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H59N7O10/c1-7-19(3)27(40-34(50)28(20(4)8-2)41-33(49)23(18-44)39-36(37)38)25(53-6)17-26(45)43-16-12-15-24(43)30(46)21(5)32(48)42-29(35(51)52)31(47)22-13-10-9-11-14-22/h9-11,13-14,19-21,23-25,27-31,44,46-47H,7-8,12,15-18H2,1-6H3,(H,40,50)(H,41,49)(H,42,48)(H,51,52)(H4,37,38,39)/t19-,20-,21+,23-,24-,25+,27-,28-,29-,30+,31+/m0/s1

> <INCHI_KEY>
SXFTWZVMJCPJPS-RFBFBTGSSA-N

> <FORMULA>
C36H59N7O10

> <MOLECULAR_WEIGHT>
749.907

> <EXACT_MASS>
749.432341128

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
79.0344143332317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-2-[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S,3S)-2-[(2S)-2-carbamimidamido-3-hydroxypropanamido]-3-methylpentanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanamido]-3-hydroxy-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-1.9813996168087882

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.214774918986908

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4117125008129072

> <JCHEM_PKA_STRONGEST_BASIC>
10.52689044348055

> <JCHEM_POLAR_SURFACE_AREA>
276.73

> <JCHEM_REFRACTIVITY>
203.1533

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-2-[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S,3S)-2-[(2S)-2-carbamimidamido-3-hydroxypropanamido]-3-methylpentanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanamido]-3-hydroxy-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
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    2.4264   -1.8774   -1.8832 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3940   -2.5567   -3.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.021  -2.660  -4.496  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.636  -2.442  -3.902  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.589  -1.312  -2.851  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.974   0.046  -3.452  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.222  -1.280  -2.119  0.00  0.00           C+0
HETATM    6  N   UNK     0      -2.362  -0.599  -0.817  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.333  -1.142   0.442  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.528  -0.398   1.406  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.022  -2.641   0.609  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.345  -3.093   2.044  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.551  -4.508   2.122  0.00  0.00           O+0
HETATM   12  N   UNK     0      -0.607  -2.855   0.300  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.026  -4.053   0.136  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.630  -5.170   0.329  0.00  0.00           N+0
HETATM   15  N   UNK     0       1.254  -3.966  -0.237  0.00  0.00           N+0
HETATM   16  C   UNK     0      -1.048  -0.681  -2.937  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.991  -0.709  -4.164  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.022  -0.279  -2.164  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.285   0.207  -2.712  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.252   1.752  -2.901  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.874   2.543  -1.642  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.534   2.344  -3.521  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.855   1.796  -4.905  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.529  -0.438  -2.009  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.967   0.103  -0.642  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.929   0.085   0.466  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.833  -0.464   0.344  0.00  0.00           O+0
HETATM   28  N   UNK     0       2.275   0.742   1.629  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.593   1.258   1.970  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.420   1.973   3.297  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.202   1.297   3.915  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.305   0.949   2.721  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.261   2.031   2.321  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.828   3.346   2.392  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.060   1.959   3.119  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.029   2.587   4.508  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.133   2.659   2.295  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.890   3.604   1.543  0.00  0.00           O+0
HETATM   39  N   UNK     0      -3.401   2.166   2.436  0.00  0.00           N+0
HETATM   40  C   UNK     0      -4.524   2.666   1.629  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.806   2.293   2.354  0.00  0.00           C+0
HETATM   42  O   UNK     0      -6.053   1.212   2.868  0.00  0.00           O+0
HETATM   43  O   UNK     0      -6.704   3.296   2.409  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.535   2.028   0.217  0.00  0.00           C+0
HETATM   45  O   UNK     0      -3.283   2.187  -0.482  0.00  0.00           O+0
HETATM   46  C   UNK     0      -5.622   2.567  -0.688  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.568   3.878  -1.186  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.584   4.368  -2.007  0.00  0.00           C+0
HETATM   49  C   UNK     0      -7.665   3.555  -2.342  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.730   2.251  -1.859  0.00  0.00           C+0
HETATM   51  C   UNK     0      -6.715   1.758  -1.036  0.00  0.00           C+0
HETATM   52  O   UNK     0       2.426  -1.877  -1.883  0.00  0.00           O+0
HETATM   53  C   UNK     0       2.394  -2.557  -3.138  0.00  0.00           C+0
HETATM   54  H   UNK     0      -5.764  -2.833  -3.711  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.013  -3.536  -5.153  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.341  -1.802  -5.095  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.318  -3.381  -3.433  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.933  -2.242  -4.717  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.351  -1.551  -2.095  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.813   0.859  -2.741  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.034   0.064  -3.723  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.398   0.269  -4.356  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.921  -2.313  -1.927  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.539   0.407  -0.839  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.649  -3.205  -0.092  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.541  -2.828   2.740  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.268  -2.629   2.407  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.856  -4.911   1.543  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.006  -2.032   0.370  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.028  -5.929   0.137  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.625  -3.087  -0.596  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.823  -4.782  -0.392  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.077  -0.336  -1.151  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.312  -0.192  -3.734  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.438   1.952  -3.614  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.672   2.553  -0.898  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.671   3.588  -1.902  0.00  0.00           H+0
HETATM   78  H   UNK     0      -0.035   2.152  -1.175  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.415   3.431  -3.612  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.394   2.186  -2.861  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.711   2.329  -5.330  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.113   0.734  -4.872  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.006   1.925  -5.584  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.393  -0.256  -2.663  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.332   1.125  -0.768  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.811  -0.501  -0.282  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.968   1.927   1.191  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.274   0.405   2.060  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.310   1.898   3.929  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.225   3.038   3.131  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.728   1.923   4.672  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.524   0.370   4.406  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.786  -0.002   2.891  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.017   1.869   1.264  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.170   3.943   1.981  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.351   0.907   3.223  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.031   2.601   4.952  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.677   3.623   4.480  0.00  0.00           H+0
HETATM   99  H   UNK     0      -0.387   2.017   5.184  0.00  0.00           H+0
HETATM  100  H   UNK     0      -3.533   1.276   2.914  0.00  0.00           H+0
HETATM  101  H   UNK     0      -4.427   3.757   1.575  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.475   2.918   2.882  0.00  0.00           H+0
HETATM  103  H   UNK     0      -4.672   0.945   0.319  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.773   2.876  -0.006  0.00  0.00           H+0
HETATM  105  H   UNK     0      -4.725   4.523  -0.945  0.00  0.00           H+0
HETATM  106  H   UNK     0      -6.528   5.383  -2.391  0.00  0.00           H+0
HETATM  107  H   UNK     0      -8.453   3.937  -2.986  0.00  0.00           H+0
HETATM  108  H   UNK     0      -8.570   1.614  -2.126  0.00  0.00           H+0
HETATM  109  H   UNK     0      -6.783   0.734  -0.674  0.00  0.00           H+0
HETATM  110  H   UNK     0       1.420  -2.438  -3.618  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.547  -3.623  -2.950  0.00  0.00           H+0
HETATM  112  H   UNK     0       3.194  -2.206  -3.797  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    3    1   57   58                                             
CONECT    3    5    4    2   59                                             
CONECT    4    3   60   61   62                                             
CONECT    5    6   16    3   63                                             
CONECT    6    5    7   64                                                  
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9   12    7   10   65                                             
CONECT   10    9   11   66   67                                             
CONECT   11   10   68                                                       
CONECT   12    9   13   69                                                  
CONECT   13   14   12   15                                                  
CONECT   14   13   70                                                       
CONECT   15   13   71   72                                                  
CONECT   16    5   18   17                                                  
CONECT   17   16                                                            
CONECT   18   16   19   73                                                  
CONECT   19   18   24   20   74                                             
CONECT   20   19   21   22   75                                             
CONECT   21   20   76   77   78                                             
CONECT   22   20   23   79   80                                             
CONECT   23   22   81   82   83                                             
CONECT   24   19   52   25   84                                             
CONECT   25   24   26   85   86                                             
CONECT   26   28   27   25                                                  
CONECT   27   26                                                            
CONECT   28   26   32   29                                                  
CONECT   29   28   30   87   88                                             
CONECT   30   29   31   89   90                                             
CONECT   31   30   32   91   92                                             
CONECT   32   28   33   31   93                                             
CONECT   33   32   35   34   94                                             
CONECT   34   33   95                                                       
CONECT   35   33   36   37   96                                             
CONECT   36   35   97   98   99                                             
CONECT   37   38   35   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40  100                                                  
CONECT   40   44   39   41  101                                             
CONECT   41   40   43   42                                                  
CONECT   42   41                                                            
CONECT   43   41  102                                                       
CONECT   44   40   46   45  103                                             
CONECT   45   44  104                                                       
CONECT   46   44   47   51                                                  
CONECT   47   46   48  105                                                  
CONECT   48   47   49  106                                                  
CONECT   49   48   50  107                                                  
CONECT   50   49   51  108                                                  
CONECT   51   50   46  109                                                  
CONECT   52   24   53                                                       
CONECT   53   52  110  111  112                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    2                                                            
CONECT   58    2                                                            
CONECT   59    3                                                            
CONECT   60    4                                                            
CONECT   61    4                                                            
CONECT   62    4                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   14                                                            
CONECT   71   15                                                            
CONECT   72   15                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   21                                                            
CONECT   77   21                                                            
CONECT   78   21                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   23                                                            
CONECT   83   23                                                            
CONECT   84   24                                                            
CONECT   85   25                                                            
CONECT   86   25                                                            
CONECT   87   29                                                            
CONECT   88   29                                                            
CONECT   89   30                                                            
CONECT   90   30                                                            
CONECT   91   31                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   36                                                            
CONECT   99   36                                                            
CONECT  100   39                                                            
CONECT  101   40                                                            
CONECT  102   43                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   47                                                            
CONECT  106   48                                                            
CONECT  107   49                                                            
CONECT  108   50                                                            
CONECT  109   51                                                            
CONECT  110   53                                                            
CONECT  111   53                                                            
CONECT  112   53                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  226    0
END

RDKit          3D

112113  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₅₉N₇O₁₀

Average Mass

749.9070 Da

Monoisotopic Mass

749.43234 Da

IUPAC Name

(2S,3R)-2-[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[(2S,3S)-2-[(2S)-2-carbamimidamido-3-hydroxypropanamido]-3-methylpentanamido]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-hydroxy-2-methylpropanamido]-3-hydroxy-3-phenylpropanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])N(C(=O)C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=N[H])N([H])[H])C([H])([H])O[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])[C@]([H])(O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H59N7O10/c1-7-19(3)27(40-34(50)28(20(4)8-2)41-33(49)23(18-44)39-36(37)38)25(53-6)17-26(45)43-16-12-15-24(43)30(46)21(5)32(48)42-29(35(51)52)31(47)22-13-10-9-11-14-22/h9-11,13-14,19-21,23-25,27-31,44,46-47H,7-8,12,15-18H2,1-6H3,(H,40,50)(H,41,49)(H,42,48)(H,51,52)(H4,37,38,39)/t19-,20-,21+,23-,24-,25+,27-,28-,29-,30+,31+/m0/s1

InChI Key

SXFTWZVMJCPJPS-RFBFBTGSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OH, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Gymnangium regae	JEOL database	Milanowski, D. J., et al, J. Org. Chem. 69, 3036 (2004)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Hybrid peptide
Phenylalanine or derivatives
Isoleucine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
N-acyl-l-alpha-amino acid
Alpha-amino acid amide
Gamma amino acid or derivatives
Serine or derivatives
3-phenylpropanoic-acid
N-substituted-alpha-amino acid
Alpha-amino acid or derivatives
N-acylpyrrolidine
Beta-hydroxy acid
Fatty acyl
Fatty amide
Benzenoid
Hydroxy acid
Monocyclic benzene moiety
N-acyl-amine
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Guanidine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aromatic alcohol
Organic nitrogen compound
Primary alcohol
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.49	ALOGPS
logP	-2	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	10.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	276.73 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	203.15 m³·mol⁻¹	ChemAxon
Polarizability	79.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9938808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11764115

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tone H, Buchotte M, Mordant C, Guittet E, Ayad T, Ratovelomanana-Vidal V: Asymmetric total synthesis and stereochemical revision of gymnangiamide. Org Lett. 2009 May 7;11(9):1995-7. doi: 10.1021/ol900184d. [PubMed:19354286 ]
Milanowski DJ, Gustafson KR, Rashid MA, Pannell LK, McMahon JB, Boyd MR: Gymnangiamide, a cytotoxic pentapeptide from the marine hydroid Gymnangium regae. J Org Chem. 2004 Apr 30;69(9):3036-42. doi: 10.1021/jo0303113. [PubMed:15104441 ]
Milanowski, D. J., et al. (2004). Milanowski, D. J., et al, J. Org. Chem. 69, 3036 (2004). J. Org. Chem..

Showing NP-Card for Gymnangiamide (NP0026937)

MOL for NP0026937 (Gymnangiamide)

3D MOL for NP0026937 (Gymnangiamide)

3D SDF for NP0026937 (Gymnangiamide)

3D-SDF for NP0026937 (Gymnangiamide)

PDB for NP0026937 (Gymnangiamide)

3D PDB for NP0026937 (Gymnangiamide)

SMILES for NP0026937 (Gymnangiamide)

INCHI for NP0026937 (Gymnangiamide)

Structure for NP0026937 (Gymnangiamide)

3D Structure for NP0026937 (Gymnangiamide)