NP-MRD: Showing NP-Card for Neocitreamicin II (NP0007986)

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Record Information

Version

2.0

Created at

2020-12-09 05:36:02 UTC

Updated at

2021-07-15 16:59:06 UTC

NP-MRD ID

NP0007986

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocitreamicin II

Provided By

NPAtlas

Description

Neocitreamicin II is found in Nocardia sp. Based on a literature review very few articles have been published on Neocitreamicin II.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

103110  0  0  0  0            999 V2000
   15.2151   -0.9065   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8150   -0.4196   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4756    0.4127   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.8551    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895   -0.4413    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1275    0.2168    1.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3580   -0.7418    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    0.6731    1.7765 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119533D          

103110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007986

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C(OC4=C([H])C([H])=C(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(O[H])C5([H])[H])C([H])=C4C2=O)C3=O)=C([H])C2=C1C(=O)N1[C@@](OC(=O)[C@@]1(C([H])([H])[H])C([H])([H])OC(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H43NO15/c1-18(2)12-19(3)41(53)55-17-43(6)42(54)60-44(7)16-23-13-22-8-10-25-32(30(22)36(50)31(23)40(52)45(43)44)37(51)33-34(48)26-14-24(9-11-28(26)59-39(33)35(25)49)58-29-15-27(47)38(20(4)56-29)57-21(5)46/h8-11,13-14,18-20,27,29,38,47,50H,12,15-17H2,1-7H3/t19-,20+,27+,29-,38-,43+,44+/m0/s1

> <INCHI_KEY>
HANXLOSIBLXXKD-WXWIVTJVSA-N

> <FORMULA>
C44H43NO15

> <MOLECULAR_WEIGHT>
825.82

> <EXACT_MASS>
825.263269689

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
87.24993604016547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(7R,10R)-24-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
5.523430695333333

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.928054528331067

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.778743546483124

> <JCHEM_PKA_STRONGEST_BASIC>
-2.621083325085038

> <JCHEM_POLAR_SURFACE_AREA>
218.56999999999996

> <JCHEM_REFRACTIVITY>
208.68770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(7R,10R)-24-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
   15.2151   -0.9065   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8150   -0.4196   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4756    0.4127   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.8551    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895   -0.4413    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1275    0.2168    1.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3580   -0.7418    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    0.6731    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175   -0.2176    0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5533   -0.1581    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    0.1576    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3007    0.6412    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
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 39 77  1  0
 39 78  1  0
 39 79  1  0
 40 80  1  0
 40 81  1  0
 45 82  1  0
 45 83  1  0
 45 84  1  0
 46 85  1  0
 46 86  1  0
 50 87  1  6
 51 88  1  0
 51 89  1  0
 51 90  1  0
 52 91  1  0
 52 92  1  0
 53 93  1  1
 54 94  1  0
 54 95  1  0
 54 96  1  0
 55 97  1  0
 55 98  1  0
 55 99  1  0
 59100  1  6
 60101  1  0
 60102  1  0
 60103  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      15.215  -0.907  -0.232  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.815  -0.420  -0.360  0.00  0.00           C+0
HETATM    3  O   UNK     0      13.476   0.413  -1.254  0.00  0.00           O+0
HETATM    4  O   UNK     0      12.829  -0.855   0.491  0.00  0.00           O+0
HETATM    5  C   UNK     0      11.489  -0.441   0.433  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.127   0.217   1.765  0.00  0.00           C+0
HETATM    7  O   UNK     0      11.358  -0.742   2.760  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.694   0.673   1.777  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.918  -0.218   0.820  0.00  0.00           C+0
HETATM   10  O   UNK     0       7.553  -0.158   1.012  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.627   0.158   0.048  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.901   0.450  -1.270  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.927   0.763  -2.205  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.622   0.791  -1.832  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.648   1.086  -2.693  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.382   1.121  -2.358  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.963   0.852  -1.080  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.938   0.543  -0.164  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.641   0.284   1.024  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.294   0.506  -0.523  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.261   0.201   0.383  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.523   0.899  -0.727  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.301   0.641   0.429  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.431   1.230  -1.741  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.016   1.508  -3.059  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.918   1.833  -4.043  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.236   1.890  -3.745  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.681   1.626  -2.471  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.028   1.700  -2.200  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.508   1.449  -0.935  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.635   1.123   0.062  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.247   1.035  -0.173  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.473   0.706   0.875  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.791   1.288  -1.429  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.209   0.887   1.391  0.00  0.00           C+0
HETATM   36  O   UNK     0      -3.517   0.581   2.377  0.00  0.00           O+0
HETATM   37  N   UNK     0      -5.639   1.008   1.587  0.00  0.00           N+0
HETATM   38  C   UNK     0      -6.337   1.846   0.646  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.051   3.328   0.945  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.962   1.549  -0.748  0.00  0.00           C+0
HETATM   41  O   UNK     0      -7.719   1.619   0.896  0.00  0.00           O+0
HETATM   42  C   UNK     0      -7.829   1.271   2.216  0.00  0.00           C+0
HETATM   43  O   UNK     0      -8.777   1.508   2.996  0.00  0.00           O+0
HETATM   44  C   UNK     0      -6.558   0.531   2.551  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.051   1.067   3.909  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.904  -0.895   2.650  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.453  -1.540   1.552  0.00  0.00           O+0
HETATM   48  C   UNK     0      -6.898  -1.895   0.364  0.00  0.00           C+0
HETATM   49  O   UNK     0      -5.682  -1.623   0.192  0.00  0.00           O+0
HETATM   50  C   UNK     0      -7.633  -2.578  -0.734  0.00  0.00           C+0
HETATM   51  C   UNK     0      -8.151  -3.925  -0.340  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.659  -1.722  -1.373  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.757  -1.177  -0.554  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.634  -2.225   0.073  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.699  -0.330  -1.431  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.405   1.454  -3.376  0.00  0.00           C+0
HETATM   57  O   UNK     0       1.746   1.708  -4.564  0.00  0.00           O+0
HETATM   58  O   UNK     0       9.432  -1.519   1.053  0.00  0.00           O+0
HETATM   59  C   UNK     0      10.606  -1.653   0.308  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.382  -2.859   0.784  0.00  0.00           C+0
HETATM   61  H   UNK     0      15.840  -0.589  -1.089  0.00  0.00           H+0
HETATM   62  H   UNK     0      15.687  -0.475   0.687  0.00  0.00           H+0
HETATM   63  H   UNK     0      15.197  -2.030  -0.167  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.389   0.276  -0.403  0.00  0.00           H+0
HETATM   65  H   UNK     0      11.855   1.040   1.916  0.00  0.00           H+0
HETATM   66  H   UNK     0      10.565  -0.954   3.287  0.00  0.00           H+0
HETATM   67  H   UNK     0       9.595   1.738   1.571  0.00  0.00           H+0
HETATM   68  H   UNK     0       9.261   0.462   2.799  0.00  0.00           H+0
HETATM   69  H   UNK     0       9.194   0.114  -0.191  0.00  0.00           H+0
HETATM   70  H   UNK     0       7.933   0.437  -1.613  0.00  0.00           H+0
HETATM   71  H   UNK     0       6.184   0.987  -3.237  0.00  0.00           H+0
HETATM   72  H   UNK     0       4.981  -0.016   1.390  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.531   2.041  -5.060  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.969   2.142  -4.495  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.699   1.963  -3.020  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.632   0.497   1.819  0.00  0.00           H+0
HETATM   77  H   UNK     0      -6.146   3.888  -0.014  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.043   3.479   1.330  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.787   3.667   1.698  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.381   2.331  -1.460  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.428   0.582  -1.075  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.127   0.518   4.102  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.781   0.917   4.704  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.767   2.121   3.719  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.705  -0.967   3.465  0.00  0.00           H+0
HETATM   86  H   UNK     0      -6.053  -1.519   3.073  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.861  -2.772  -1.543  0.00  0.00           H+0
HETATM   88  H   UNK     0      -9.116  -4.135  -0.828  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.448  -4.722  -0.752  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.196  -4.029   0.770  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.163  -0.838  -1.896  0.00  0.00           H+0
HETATM   92  H   UNK     0      -9.102  -2.276  -2.264  0.00  0.00           H+0
HETATM   93  H   UNK     0      -9.402  -0.445   0.219  0.00  0.00           H+0
HETATM   94  H   UNK     0     -11.540  -1.727   0.557  0.00  0.00           H+0
HETATM   95  H   UNK     0     -11.091  -2.897  -0.675  0.00  0.00           H+0
HETATM   96  H   UNK     0     -10.140  -2.785   0.867  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.329  -0.989  -2.048  0.00  0.00           H+0
HETATM   98  H   UNK     0     -11.299   0.291  -0.749  0.00  0.00           H+0
HETATM   99  H   UNK     0     -10.099   0.316  -2.114  0.00  0.00           H+0
HETATM  100  H   UNK     0      10.335  -1.789  -0.768  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.302  -2.552   1.352  0.00  0.00           H+0
HETATM  102  H   UNK     0      11.734  -3.498  -0.046  0.00  0.00           H+0
HETATM  103  H   UNK     0      10.792  -3.465   1.529  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   59   64                                             
CONECT    6    5    7    8   65                                             
CONECT    7    6   66                                                       
CONECT    8    6    9   67   68                                             
CONECT    9    8   10   58   69                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   70                                                  
CONECT   13   12   14   71                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   56                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   14                                                  
CONECT   21   20   11   72                                                  
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   34                                                  
CONECT   25   24   26   56                                                  
CONECT   26   25   27   73                                                  
CONECT   27   26   28   74                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   75                                                  
CONECT   30   29   31   40                                                  
CONECT   31   30   32   35                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32   76                                                       
CONECT   34   32   24   28                                                  
CONECT   35   31   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   44                                                  
CONECT   38   37   39   40   41                                             
CONECT   39   38   77   78   79                                             
CONECT   40   38   30   80   81                                             
CONECT   41   38   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46   37                                             
CONECT   45   44   82   83   84                                             
CONECT   46   44   47   85   86                                             
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52   87                                             
CONECT   51   50   88   89   90                                             
CONECT   52   50   53   91   92                                             
CONECT   53   52   54   55   93                                             
CONECT   54   53   94   95   96                                             
CONECT   55   53   97   98   99                                             
CONECT   56   25   57   16                                                  
CONECT   57   56                                                            
CONECT   58    9   59                                                       
CONECT   59   58   60    5  100                                             
CONECT   60   59  101  102  103                                             
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   21                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   33                                                            
CONECT   77   39                                                            
CONECT   78   39                                                            
CONECT   79   39                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   45                                                            
CONECT   83   45                                                            
CONECT   84   45                                                            
CONECT   85   46                                                            
CONECT   86   46                                                            
CONECT   87   50                                                            
CONECT   88   51                                                            
CONECT   89   51                                                            
CONECT   90   51                                                            
CONECT   91   52                                                            
CONECT   92   52                                                            
CONECT   93   53                                                            
CONECT   94   54                                                            
CONECT   95   54                                                            
CONECT   96   54                                                            
CONECT   97   55                                                            
CONECT   98   55                                                            
CONECT   99   55                                                            
CONECT  100   59                                                            
CONECT  101   60                                                            
CONECT  102   60                                                            
CONECT  103   60                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  220    0
END

RDKit          3D

103110  0  0  0  0  0  0  0  0999 V2000
   15.2151   -0.9065   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8150   -0.4196   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4756    0.4127   -1.2538 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8290   -0.8551    0.4911 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4895   -0.4413    0.4325 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1275    0.2168    1.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3580   -0.7418    2.7600 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6942    0.6731    1.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9175   -0.2176    0.8202 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5533   -0.1581    1.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6265    0.1576    0.0482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    0.4498   -1.2703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.7627   -2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.7911   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    1.0862   -2.6932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.1205   -2.3580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.8515   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9383    0.5427   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413    0.2843    1.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2944    0.5062   -0.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2609    0.2007    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.8985   -0.7268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007    0.6412    0.4294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313    1.2300   -1.7410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161    1.5082   -3.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    1.8335   -4.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2364    1.8897   -3.7452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6808    1.6259   -2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278    1.7000   -2.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.4494   -0.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351    1.1228    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471    1.0354   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4731    0.7060    0.8753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914    1.2875   -1.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2086    0.8865    1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.5811    2.3766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394    1.0084    1.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3370    1.8464    0.6457 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.0513    3.3277    0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9618    1.5493   -0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7194    1.6186    0.8964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8285    1.2706    2.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7772    1.5083    2.9960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5584    0.5313    2.5508 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0512    1.0667    3.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9038   -0.8951    2.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4526   -1.5399    1.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8979   -1.8946    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6822   -1.6227    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6334   -2.5778   -0.7343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1512   -3.9254   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6589   -1.7219   -1.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.6338   -2.2250    0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6991   -0.3296   -1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    1.4543   -3.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456    1.7083   -4.5644 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4321   -1.5191    1.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3809    2.3307   -1.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    0.5820   -1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1265    0.5178    4.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7814    0.9167    4.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7672    2.1209    3.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7047   -0.9673    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0535   -1.5191    3.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8607   -2.7721   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1164   -4.1350   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4480   -4.7222   -0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1960   -4.0293    0.7699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1629   -0.8378   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1022   -2.2761   -2.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4019   -0.4450    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5396   -1.7267    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0912   -2.8965   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1398   -2.7850    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3291   -0.9888   -2.0482 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2988    0.2910   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0987    0.3163   -2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3350   -1.7892   -0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3022   -2.5518    1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7342   -3.4982   -0.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7923   -3.4647    1.5294 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

Value	Source
(24-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0,.0,.0,.0,.0,]nonacosa-1(17),2,4(12),13,15,19(28),21(26),22,24-nonaen-7-yl)methyl 2,4-dimethylpentanoic acid	Generator

Chemical Formula

C₄₄H₄₃NO₁₅

Average Mass

825.8200 Da

Monoisotopic Mass

825.26327 Da

IUPAC Name

[(7R,10R)-24-{[(2S,4R,5R,6R)-5-(acetyloxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3-hydroxy-7,10-dimethyl-5,8,18,27,29-pentaoxo-9,20-dioxa-6-azaheptacyclo[15.12.0.0^{2,14}.0^{4,12}.0^{6,10}.0^{19,28}.0^{21,26}]nonacosa-1(17),2,4(12),13,15,19(28),21,23,25-nonaen-7-yl]methyl (2S)-2,4-dimethylpentanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)CC(C)C(=O)OCC1(C)N2C(=O)C3=C(CC2(C)OC1=O)C=C1C=CC2=C(C(=O)C4=C(OC5=C(C=C(O[C@H]6C[C@@H](O)[C@@H](OC(C)=O)[C@@H](C)O6)C=C5)C4=O)C2=O)C1=C3O

InChI Identifier

InChI=1S/C44H43NO15/c1-18(2)12-19(3)41(53)55-17-43(6)42(54)60-44(7)16-23-13-22-8-10-25-32(30(22)36(50)31(23)40(52)45(43)44)37(51)33-34(48)26-14-24(9-11-28(26)59-39(33)35(25)49)58-29-15-27(47)38(20(4)56-29)57-21(5)46/h8-11,13-14,18-20,27,29,38,47,50H,12,15-17H2,1-7H3/t19?,20-,27-,29+,38+,43?,44?/m1/s1

InChI Key

HANXLOSIBLXXKD-WXWIVTJVSA-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
Nocardia sp.	NPAtlas	18776658

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	4.01	ALOGPS
logP	5.52	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	6.78	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	218.57 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	208.69 m³·mol⁻¹	ChemAxon
Polarizability	87.25 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010595

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445525

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

25015153

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Neocitreamicin II (NP0007986)

MOL for NP0007986 (Neocitreamicin II)

3D MOL for NP0007986 (Neocitreamicin II)

3D SDF for NP0007986 (Neocitreamicin II)

3D-SDF for NP0007986 (Neocitreamicin II)

PDB for NP0007986 (Neocitreamicin II)

3D PDB for NP0007986 (Neocitreamicin II)

SMILES for NP0007986 (Neocitreamicin II)

INCHI for NP0007986 (Neocitreamicin II)

Structure for NP0007986 (Neocitreamicin II)

3D Structure for NP0007986 (Neocitreamicin II)