NP-MRD: Showing NP-Card for Kigamicin B (NP0005190)

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Record Information

Version

2.0

Created at

2020-12-09 02:30:35 UTC

Updated at

2021-07-15 16:51:18 UTC

NP-MRD ID

NP0005190

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kigamicin B

Provided By

NPAtlas

Description

Kigamicin B is found in Amycolatopsis and Amycolatopsis sp. ML630-mF1. Based on a literature review very few articles have been published on Kigamicin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

101110  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012118013D          

101110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005190

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C2OC([H])([H])O[C@@]4([H])C2=C1C1=C(C([H])=C2C(C(=O)N5C([H])([H])C([H])([H])O[C@@]5(C([H])([H])[H])C2([H])[H])=C1O[H])C4([H])[H])[C@]([H])(O[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2([H])[H])C([H])([H])C1([H])[H])C([H])([H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3/t15-,16+,19+,20+,21+,22-,23+,24-,25-,32-,40+/m1/s1

> <INCHI_KEY>
ZDEHLGNKHHJJAC-UHFFFAOYSA-N

> <FORMULA>
C40H45NO15

> <MOLECULAR_WEIGHT>
779.792

> <EXACT_MASS>
779.278919753

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
83.02922657250744

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
2.6488385020000007

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.959677425451168

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.044436490708832

> <JCHEM_PKA_STRONGEST_BASIC>
-2.341937743689676

> <JCHEM_POLAR_SURFACE_AREA>
212.36999999999998

> <JCHEM_REFRACTIVITY>
194.18629999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 56101  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0     -12.180  -1.103   1.668  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.903  -0.456   1.096  0.00  0.00           C+0
HETATM    3  O   UNK     0     -10.634  -1.112  -0.062  0.00  0.00           O+0
HETATM    4  C   UNK     0      -9.722  -0.415  -0.830  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.705   0.046  -0.021  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.441  -0.282  -0.511  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.749   1.020  -0.851  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.577   1.212   0.109  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.721  -0.015  -0.034  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.468   0.126   0.527  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.408   0.104  -0.333  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.733   1.457  -0.272  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.716   1.567   0.840  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.263   2.858   0.923  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.349   0.572   0.514  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.092  -0.670   0.121  0.00  0.00           C+0
HETATM   17  O   UNK     0       0.828  -1.549  -0.166  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.129  -1.314  -0.100  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.989  -2.334  -0.433  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.340  -2.155  -0.387  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.857  -0.901   0.011  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.015   0.121   0.344  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.376   1.336   0.740  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.627  -0.103   0.282  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.698   0.868   0.599  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.028   2.003   0.957  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.304  -0.752   0.199  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.121  -1.880   0.009  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.483  -1.744   0.013  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.062  -0.501   0.207  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.272   0.595   0.392  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.868   0.477   0.390  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.206   1.613   0.574  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.930   1.911   0.545  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.304   2.964   0.721  0.00  0.00           O+0
HETATM   36  N   UNK     0      10.362   1.984   0.487  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.361   2.881   0.987  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.572   2.448   0.155  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.351   1.117  -0.112  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.007   0.926  -0.251  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.652   1.025  -1.735  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.536  -0.395   0.254  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.543  -3.231  -0.097  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.248  -3.223  -0.832  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.601  -4.456  -0.677  0.00  0.00           O+0
HETATM   46  C   UNK     0       3.453  -4.438  -1.441  0.00  0.00           C+0
HETATM   47  O   UNK     0       2.477  -3.580  -0.828  0.00  0.00           O+0
HETATM   48  C   UNK     0      -1.501  -1.046   0.011  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.610  -2.083  -0.914  0.00  0.00           O+0
HETATM   50  O   UNK     0      -5.372  -1.110   0.428  0.00  0.00           O+0
HETATM   51  C   UNK     0      -6.728  -1.080   0.520  0.00  0.00           C+0
HETATM   52  C   UNK     0      -7.218  -0.741   1.925  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.489   0.807  -1.365  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.836   1.708  -0.225  0.00  0.00           C+0
HETATM   55  C   UNK     0     -11.027   1.012   1.077  0.00  0.00           C+0
HETATM   56  O   UNK     0     -10.207   1.581   2.084  0.00  0.00           O+0
HETATM   57  H   UNK     0     -11.971  -2.164   1.947  0.00  0.00           H+0
HETATM   58  H   UNK     0     -12.948  -1.104   0.862  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.585  -0.505   2.510  0.00  0.00           H+0
HETATM   60  H   UNK     0     -10.115  -0.767   1.846  0.00  0.00           H+0
HETATM   61  H   UNK     0      -9.346  -0.981  -1.712  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.622  -0.857  -1.468  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.307   0.924  -1.874  0.00  0.00           H+0
HETATM   64  H   UNK     0      -7.410   1.891  -0.830  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.026   1.341   1.113  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.037   2.125  -0.225  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.564  -0.135  -1.146  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.693  -0.032  -1.417  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.521   2.207  -0.060  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.267   1.740  -1.236  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.178   1.220   1.791  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.295   3.136   1.883  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.946   2.168   1.019  0.00  0.00           H+0
HETATM   74  H   UNK     0       9.148  -2.595  -0.134  0.00  0.00           H+0
HETATM   75  H   UNK     0       6.410   2.558   0.717  0.00  0.00           H+0
HETATM   76  H   UNK     0      11.150   3.937   0.651  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.547   2.816   2.057  0.00  0.00           H+0
HETATM   78  H   UNK     0      12.705   3.080  -0.746  0.00  0.00           H+0
HETATM   79  H   UNK     0      13.500   2.561   0.760  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.626  -0.001  -2.131  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.694   1.522  -1.905  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.419   1.587  -2.302  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.981  -1.191  -0.379  0.00  0.00           H+0
HETATM   84  H   UNK     0      10.906  -0.523   1.304  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.258  -3.939  -0.579  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.315  -3.583   0.955  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.458  -3.035  -1.921  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.056  -5.483  -1.522  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.648  -4.028  -2.452  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.808  -1.488   1.006  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.854  -2.027  -1.533  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.065  -2.152   0.354  0.00  0.00           H+0
HETATM   93  H   UNK     0      -7.896   0.113   1.954  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.747  -1.592   2.399  0.00  0.00           H+0
HETATM   95  H   UNK     0      -6.299  -0.594   2.538  0.00  0.00           H+0
HETATM   96  H   UNK     0      -9.946   1.299  -2.184  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.429   0.400  -1.791  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.686   2.372  -0.497  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.966   2.419  -0.104  0.00  0.00           H+0
HETATM  100  H   UNK     0     -12.068   1.287   1.432  0.00  0.00           H+0
HETATM  101  H   UNK     0      -9.772   2.406   1.701  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3   55   60                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   53   61                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   51   62                                             
CONECT    7    6    8   63   64                                             
CONECT    8    7    9   65   66                                             
CONECT    9    8   10   50   67                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   48   68                                             
CONECT   12   11   13   69   70                                             
CONECT   13   12   14   15   71                                             
CONECT   14   13   72                                                       
CONECT   15   13   16   25                                                  
CONECT   16   15   17   48                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20   47                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   73                                                       
CONECT   24   22   25   18                                                  
CONECT   25   24   26   15                                                  
CONECT   26   25                                                            
CONECT   27   21   28   32                                                  
CONECT   28   27   29   43                                                  
CONECT   29   28   30   74                                                  
CONECT   30   29   31   42                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33   27                                                  
CONECT   33   32   75                                                       
CONECT   34   31   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   40                                                  
CONECT   37   36   38   76   77                                             
CONECT   38   37   39   78   79                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   42   36                                             
CONECT   41   40   80   81   82                                             
CONECT   42   40   30   83   84                                             
CONECT   43   28   44   85   86                                             
CONECT   44   43   45   20   87                                             
CONECT   45   44   46                                                       
CONECT   46   45   47   88   89                                             
CONECT   47   46   19                                                       
CONECT   48   16   49   11   90                                             
CONECT   49   48   91                                                       
CONECT   50    9   51                                                       
CONECT   51   50   52    6   92                                             
CONECT   52   51   93   94   95                                             
CONECT   53    4   54   96   97                                             
CONECT   54   53   55   98   99                                             
CONECT   55   54   56    2  100                                             
CONECT   56   55  101                                                       
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    6                                                            
CONECT   63    7                                                            
CONECT   64    7                                                            
CONECT   65    8                                                            
CONECT   66    8                                                            
CONECT   67    9                                                            
CONECT   68   11                                                            
CONECT   69   12                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   23                                                            
CONECT   74   29                                                            
CONECT   75   33                                                            
CONECT   76   37                                                            
CONECT   77   37                                                            
CONECT   78   38                                                            
CONECT   79   38                                                            
CONECT   80   41                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   42                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   46                                                            
CONECT   89   46                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   51                                                            
CONECT   93   52                                                            
CONECT   94   52                                                            
CONECT   95   52                                                            
CONECT   96   53                                                            
CONECT   97   53                                                            
CONECT   98   54                                                            
CONECT   99   54                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  220    0
END

RDKit          3D

101110  0  0  0  0  0  0  0  0999 V2000
  -12.1803   -1.1032    1.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9032   -0.4559    1.0964 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.6344   -1.1118   -0.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7224   -0.4147   -0.8296 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7047    0.0456   -0.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4410   -0.2817   -0.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7488    1.0203   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5769    1.2122    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7212   -0.0150   -0.0338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4684    0.1258    0.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4079    0.1043   -0.3330 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7328    1.4568   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    1.5670    0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2628    2.8580    0.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3490    0.5723    0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0916   -0.6696    0.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277   -1.5491   -0.1656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1293   -1.3141   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -2.3345   -0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3401   -2.1555   -0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8571   -0.9007    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154    0.1206    0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761    1.3363    0.7397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6268   -0.1032    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979    0.8680    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0284    2.0034    0.9574 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041   -0.7521    0.1989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1213   -1.8800    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   -1.7439    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622   -0.5013    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2722    0.5950    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8681    0.4770    0.3895 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2056    1.6134    0.5738 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    1.9114    0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    2.9644    0.7205 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3624    1.9835    0.4874 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    2.8805    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5721    2.4483    0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3514    1.1166   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0065    0.9258   -0.2506 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6524    1.0248   -1.7349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5355   -0.3951    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5434   -3.2314   -0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2479   -3.2225   -0.8316 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6007   -4.4561   -0.6773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4531   -4.4375   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4770   -3.5796   -0.8280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014   -1.0465    0.0112 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6096   -2.0828   -0.9139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -1.1100    0.4280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7281   -1.0799    0.5203 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.2181   -0.7409    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4886    0.8070   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8363    1.7081   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0270    1.0124    1.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.2075    1.5805    2.0842 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9712   -2.1641    1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9476   -1.1036    0.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5851   -0.5046    2.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1149   -0.7672    1.8456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3461   -0.9806   -1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₅NO₁₅

Average Mass

779.7920 Da

Monoisotopic Mass

779.27892 Da

IUPAC Name

(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2R,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CCC(OC2CC(O)C3=C(OC4=C(C(O)=C5C6=C4OCOC6CC4=CC6=C(C(O)=C54)C(=O)N4CCOC4(C)C6)C3=O)C2O)OC1C

InChI Identifier

InChI=1S/C40H45NO15/c1-15-19(42)4-6-24(52-15)54-21-5-7-25(53-16(21)2)55-23-12-20(43)28-34(46)31-35(47)30-26-17(10-18-13-40(3)41(8-9-51-40)39(48)27(18)33(26)45)11-22-29(30)37(50-14-49-22)38(31)56-36(28)32(23)44/h10,15-16,19-25,32,42-45,47H,4-9,11-14H2,1-3H3

InChI Key

ZDEHLGNKHHJJAC-UHFFFAOYSA-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
Amycolatopsis	NPAtlas	15015727
Amycolatopsis sp. ML630-mF1	Bacteria	KNApSAcK

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	1.52	ALOGPS
logP	2.65	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	212.37 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	194.19 m³·mol⁻¹	ChemAxon
Polarizability	83.03 Å³	ChemAxon
Number of Rings	10	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

NPA001950

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00015023

Chemspider ID

8593215

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10417783

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kigamicin B (NP0005190)

MOL for NP0005190 (Kigamicin B)

3D MOL for NP0005190 (Kigamicin B)

3D SDF for NP0005190 (Kigamicin B)

3D-SDF for NP0005190 (Kigamicin B)

PDB for NP0005190 (Kigamicin B)

3D PDB for NP0005190 (Kigamicin B)

SMILES for NP0005190 (Kigamicin B)

INCHI for NP0005190 (Kigamicin B)

Structure for NP0005190 (Kigamicin B)

3D Structure for NP0005190 (Kigamicin B)