NP-MRD: Showing NP-Card for Rhizomide C (NP0017932)

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Record Information

Version

2.0

Created at

2021-01-06 02:34:01 UTC

Updated at

2021-07-15 17:26:50 UTC

NP-MRD ID

NP0017932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhizomide C

Provided By

NPAtlas

Description

Rhizomide C is found in Paraburkholderia. Based on a literature review very few articles have been published on Rhizomide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107383D          

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M  END

     RDKit          3D

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M  END


  Mrv1652307042107383D          

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    0.0554   -0.1171    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 56  1  0  0  0  0
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 53105  1  0  0  0  0
 53106  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C1=O)C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H53N7O11/c1-16(2)13-24(38-21(8)44)32(49)42-28-20(7)53-35(52)27(17(3)4)41-30(47)19(6)37-33(50)26(15-43)40-29(46)18(5)36-31(48)25(39-34(28)51)14-22-9-11-23(45)12-10-22/h9-12,16-20,24-28,43,45H,13-15H2,1-8H3,(H,36,48)(H,37,50)(H,38,44)(H,39,51)(H,40,46)(H,41,47)(H,42,49)/t18-,19-,20-,24+,25-,26+,27+,28+/m1/s1

> <INCHI_KEY>
KUBAMHGGFPLMHY-RMFMANMUSA-N

> <FORMULA>
C35H53N7O11

> <MOLECULAR_WEIGHT>
747.847

> <EXACT_MASS>
747.380305555

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
76.7129599168465

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-6,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-4-methylpentanamide

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
-1.497386056000002

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.356292112625832

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.496388753711917

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759646

> <JCHEM_POLAR_SURFACE_AREA>
270.46000000000004

> <JCHEM_REFRACTIVITY>
187.00860000000011

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-3-isopropyl-6,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-4-methylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  2  0
 42 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 46 48  1  0
 45 49  1  0
 49 50  2  0
 49 51  1  0
 51 52  1  0
 52 53  1  0
 52 13  1  0
 25 19  1  0
  1 54  1  0
  1 55  1  0
  1 56  1  0
  4 57  1  0
  5 58  1  1
  6 59  1  0
  6 60  1  0
  7 61  1  1
  8 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
  9 67  1  0
 12 68  1  0
 13 69  1  1
 16 70  1  0
 17 71  1  1
 18 72  1  0
 18 73  1  0
 20 74  1  0
 21 75  1  0
 23 76  1  0
 24 77  1  0
 25 78  1  0
 28 79  1  0
 29 80  1  1
 30 81  1  0
 30 82  1  0
 30 83  1  0
 33 84  1  0
 34 85  1  6
 35 86  1  0
 35 87  1  0
 36 88  1  0
 39 89  1  0
 40 90  1  1
 41 91  1  0
 41 92  1  0
 41 93  1  0
 44 94  1  0
 45 95  1  6
 46 96  1  1
 47 97  1  0
 47 98  1  0
 47 99  1  0
 48100  1  0
 48101  1  0
 48102  1  0
 52103  1  1
 53104  1  0
 53105  1  0
 53106  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -7.592   2.097  -1.583  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.571   1.065  -1.272  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.198   0.301  -2.213  0.00  0.00           O+0
HETATM    4  N   UNK     0      -6.045   0.959   0.044  0.00  0.00           N+0
HETATM    5  C   UNK     0      -5.066  -0.001   0.450  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.213  -1.390  -0.058  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.445  -2.122   0.329  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.751  -1.562  -0.084  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.375  -3.580  -0.148  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.711   0.527   0.223  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.590   1.792   0.174  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.552  -0.221   0.053  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.228   0.388  -0.167  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.898   0.333  -1.607  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.161  -0.732  -2.213  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.316   1.371  -2.368  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.620   2.361  -1.884  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.079   3.720  -1.945  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.816   4.800  -1.472  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.596   5.466  -2.399  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.447   6.483  -1.942  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.510   6.813  -0.613  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.380   7.830  -0.251  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.730   6.146   0.310  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.876   5.129  -0.133  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.748   2.401  -2.841  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.462   2.556  -4.055  0.00  0.00           O+0
HETATM   28  N   UNK     0       3.121   2.279  -2.499  0.00  0.00           N+0
HETATM   29  C   UNK     0       3.609   2.199  -1.145  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.014   2.741  -1.075  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.469   0.827  -0.613  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.587   0.089  -1.186  0.00  0.00           O+0
HETATM   33  N   UNK     0       4.178   0.232   0.438  0.00  0.00           N+0
HETATM   34  C   UNK     0       5.589  -0.099   0.475  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.096   0.258   1.876  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.366  -0.507   2.780  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.862  -1.535   0.211  0.00  0.00           C+0
HETATM   38  O   UNK     0       7.107  -1.831   0.342  0.00  0.00           O+0
HETATM   39  N   UNK     0       4.984  -2.544  -0.141  0.00  0.00           N+0
HETATM   40  C   UNK     0       3.758  -2.942   0.518  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.966  -3.310   1.974  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.077  -4.067  -0.202  0.00  0.00           C+0
HETATM   43  O   UNK     0       3.671  -4.511  -1.238  0.00  0.00           O+0
HETATM   44  N   UNK     0       1.869  -4.648   0.173  0.00  0.00           N+0
HETATM   45  C   UNK     0       0.637  -3.989   0.534  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.364  -4.127   1.974  0.00  0.00           C+0
HETATM   47  C   UNK     0      -0.917  -3.450   2.404  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.125  -5.626   2.230  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.551  -2.589  -0.027  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.994  -2.652  -1.236  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.131  -1.513   0.533  0.00  0.00           O+0
HETATM   52  C   UNK     0      -0.233  -0.262   0.749  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.761   0.046   2.167  0.00  0.00           C+0
HETATM   54  H   UNK     0      -7.534   2.338  -2.648  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.600   1.724  -1.262  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.310   3.033  -1.047  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.407   1.644   0.771  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.206  -0.136   1.597  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.045  -1.509  -1.148  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.359  -1.976   0.415  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.507  -2.238   1.466  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.931  -1.484  -1.163  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.533  -2.312   0.267  0.00  0.00           H+0
HETATM   64  H   UNK     0      -8.043  -0.638   0.483  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.938  -3.673  -1.159  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.407  -3.977  -0.189  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.848  -4.208   0.609  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.538  -1.258   0.065  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.368   1.476   0.088  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.548   1.497  -3.406  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.912   2.237  -0.830  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.978   3.730  -1.260  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.495   3.911  -2.955  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.544   5.210  -3.438  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.071   7.015  -2.670  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.001   8.779  -0.249  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.767   6.393   1.357  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.259   4.601   0.578  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.857   2.241  -3.266  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.995   2.931  -0.530  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.918   3.820  -1.407  0.00  0.00           H+0
HETATM   82  H   UNK     0       5.397   2.803  -0.054  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.689   2.274  -1.806  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.662  -0.029   1.338  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.183   0.558  -0.200  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.908   1.306   2.117  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.168  -0.020   1.982  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.888  -1.122   3.320  0.00  0.00           H+0
HETATM   89  H   UNK     0       5.225  -3.123  -1.008  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.055  -2.113   0.464  0.00  0.00           H+0
HETATM   91  H   UNK     0       5.028  -3.182   2.235  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.387  -2.659   2.673  0.00  0.00           H+0
HETATM   93  H   UNK     0       3.674  -4.373   2.183  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.827  -5.711   0.203  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.178  -4.541  -0.025  0.00  0.00           H+0
HETATM   96  H   UNK     0       1.212  -3.874   2.646  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.617  -2.650   3.117  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.405  -2.973   1.532  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.637  -4.127   2.896  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.106  -6.144   2.205  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.431  -5.733   3.172  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.554  -6.050   1.434  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.677   0.418   0.709  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.055  -0.117   2.901  0.00  0.00           H+0
HETATM  105  H   UNK     0      -1.683  -0.517   2.391  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.976   1.132   2.152  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   57                                                  
CONECT    5    4    6   10   58                                             
CONECT    6    5    7   59   60                                             
CONECT    7    6    8    9   61                                             
CONECT    8    7   62   63   64                                             
CONECT    9    7   65   66   67                                             
CONECT   10    5   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   68                                                  
CONECT   13   12   14   52   69                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   70                                                  
CONECT   17   16   18   26   71                                             
CONECT   18   17   19   72   73                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   74                                                  
CONECT   21   20   22   75                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   76                                                       
CONECT   24   22   25   77                                                  
CONECT   25   24   19   78                                                  
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   79                                                  
CONECT   29   28   30   31   80                                             
CONECT   30   29   81   82   83                                             
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   84                                                  
CONECT   34   33   35   37   85                                             
CONECT   35   34   36   86   87                                             
CONECT   36   35   88                                                       
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   89                                                  
CONECT   40   39   41   42   90                                             
CONECT   41   40   91   92   93                                             
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   94                                                  
CONECT   45   44   46   49   95                                             
CONECT   46   45   47   48   96                                             
CONECT   47   46   97   98   99                                             
CONECT   48   46  100  101  102                                             
CONECT   49   45   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53   13  103                                             
CONECT   53   52  104  105  106                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    9                                                            
CONECT   66    9                                                            
CONECT   67    9                                                            
CONECT   68   12                                                            
CONECT   69   13                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   18                                                            
CONECT   73   18                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   23                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
CONECT   96   46                                                            
CONECT   97   47                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   48                                                            
CONECT  101   48                                                            
CONECT  102   48                                                            
CONECT  103   52                                                            
CONECT  104   53                                                            
CONECT  105   53                                                            
CONECT  106   53                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  214    0
END

RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
   -7.5924    2.0967   -1.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5712    1.0653   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1976    0.3008   -2.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    0.9586    0.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0656   -0.0012    0.4502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2131   -1.3899   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4448   -2.1222    0.3291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7510   -1.5617   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3749   -3.5802   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7108    0.5267    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903    1.7923    0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523   -0.2212    0.0534 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.3875   -0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8984    0.3329   -1.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1610   -0.7324   -2.2135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164    1.3714   -2.3680 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    2.3609   -1.8842 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0794    3.7201   -1.9448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160    4.7997   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959    5.4663   -2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    6.4829   -1.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104    6.8134   -0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3798    7.8305   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303    6.1463    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    5.1288   -0.1328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7479    2.4013   -2.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.5556   -4.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    2.2787   -2.4990 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    2.1990   -1.1445 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0145    2.7415   -1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4687    0.8269   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    0.0888   -1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.2320    0.4382 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.0992    0.4746 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0959    0.2577    1.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.5072    2.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8624   -1.5351    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1071   -1.8312    0.3422 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9841   -2.5437   -0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7580   -2.9421    0.5182 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9661   -3.3100    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774   -4.0670   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709   -4.5105   -1.2380 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -4.6483    0.1734 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -3.9894    0.5343 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3640   -4.1267    1.9735 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9168   -3.4499    2.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -5.6259    2.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5508   -2.5887   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9943   -2.6522   -1.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.5132    0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2328   -0.2616    0.7490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7613    0.0456    2.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5342    2.3382   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4070    1.6438    0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -0.1359    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451   -1.5089   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3589   -1.9757    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5068   -2.2383    1.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5481    1.4970   -3.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0715    7.0153   -2.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    8.7793   -0.2492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7667    6.3934    1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593    4.6005    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    2.2412   -3.2656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952    2.9306   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9176    3.8198   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3972    2.8025   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6891    2.2740   -1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6621   -0.0285    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1830    0.5582   -0.1997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    1.3056    2.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1681   -0.0195    1.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8876   -1.1217    3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2253   -3.1229   -1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0551   -2.1127    0.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282   -3.1824    2.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3867   -2.6591    2.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -4.3732    2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8267   -5.7114    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1776   -4.5409   -0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   -3.8744    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6166   -2.6495    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4052   -2.9731    1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6365   -4.1271    2.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064   -6.1440    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -5.7330    3.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5538   -6.0495    1.4339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770    0.4181    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554   -0.1171    2.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834   -0.5169    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9755    1.1321    2.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2S)-2-[(1-Hydroxyethylidene)amino]-4-methyl-N-[(3S,6R,9S,12R,15R,18S,19R)-5,8,11,14,17-pentahydroxy-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-6,12,19-trimethyl-2-oxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-18-yl]pentanimidate	Generator

Chemical Formula

C₃₅H₅₃N₇O₁₁

Average Mass

747.8470 Da

Monoisotopic Mass

747.38031 Da

IUPAC Name

(2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-6,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-3-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-4-methylpentanamide

Traditional Name

(2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-9-(hydroxymethyl)-15-[(4-hydroxyphenyl)methyl]-3-isopropyl-6,12,19-trimethyl-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentaazacyclononadecan-18-yl]-4-methylpentanamide

CAS Registry Number

Not Available

SMILES

CC(C)C[C@H](NC(C)=O)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](C)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC1=O)C(C)C

InChI Identifier

InChI=1S/C35H53N7O11/c1-16(2)13-24(38-21(8)44)32(49)42-28-20(7)53-35(52)27(17(3)4)41-30(47)19(6)37-33(50)26(15-43)40-29(46)18(5)36-31(48)25(39-34(28)51)14-22-9-11-23(45)12-10-22/h9-12,16-20,24-28,43,45H,13-15H2,1-8H3,(H,36,48)(H,37,50)(H,38,44)(H,39,51)(H,40,46)(H,41,47)(H,42,49)/t18-,19-,20-,24+,25-,26+,27+,28+/m1/s1

InChI Key

KUBAMHGGFPLMHY-RMFMANMUSA-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
Paraburkholderia	NPAtlas	29666226

Chemical Taxonomy

Classification

Not classified

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	0.3	ALOGPS
logP	-1.5	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	270.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	187.01 m³·mol⁻¹	ChemAxon
Polarizability	76.71 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

NPAtlas ID

NPA028465

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

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

146684600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Rhizomide C (NP0017932)

MOL for NP0017932 (Rhizomide C)

3D MOL for NP0017932 (Rhizomide C)

3D SDF for NP0017932 (Rhizomide C)

3D-SDF for NP0017932 (Rhizomide C)

PDB for NP0017932 (Rhizomide C)

3D PDB for NP0017932 (Rhizomide C)

SMILES for NP0017932 (Rhizomide C)

INCHI for NP0017932 (Rhizomide C)

Structure for NP0017932 (Rhizomide C)

3D Structure for NP0017932 (Rhizomide C)