NP-MRD: Showing NP-Card for Chemomicin A (NP0007025)

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Record Information

Version

2.0

Created at

2020-12-09 03:56:00 UTC

Updated at

2021-07-15 16:56:27 UTC

NP-MRD ID

NP0007025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chemomicin A

Provided By

NPAtlas

Description

Chemomicin A belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. Chemomicin A is found in Nocardia. Chemomicin A was first documented in 2007 (PMID: 17446695). Based on a literature review very few articles have been published on Chemomicin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

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M  END

     RDKit          3D

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  Mrv1652306242118373D          

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 27 28  1  0  0  0  0
 27  2  1  0  0  0  0
 23  6  1  0  0  0  0
 11  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21  9  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  6 33  1  6  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
 12 38  1  1  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 19 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  1  0  0  0
 26 46  1  0  0  0  0
 27 47  1  1  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@@]34O[C@]3([C@]([H])(O[H])C2=C([H])C([H])=C1[H])[C@]1(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@](O[H])(C(=O)[C@]1([H])C([H])([H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3/t8-,11+,14-,15-,16+,17+,18+,19-/m0/s1

> <INCHI_KEY>
YNVGLAUJWUMOQY-UHFFFAOYSA-N

> <FORMULA>
C19H20O9

> <MOLECULAR_WEIGHT>
392.36

> <EXACT_MASS>
392.110732224

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.629861567590964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-12,14,16-triene-6,11-dione

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
-0.8286194110000001

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.717743593911583

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.113450716530428

> <JCHEM_PKA_STRONGEST_BASIC>
-3.734255272040511

> <JCHEM_POLAR_SURFACE_AREA>
168.05

> <JCHEM_REFRACTIVITY>
90.4609

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-12,14,16-triene-6,11-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.0898   -1.8102    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.7378   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4760   -0.5191   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.2322   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -2.2345   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.5297   -1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8029    0.5295   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.0979   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.3117   -0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2836    2.0977    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.6174    0.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3813    0.3179    1.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9051   -0.7252    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.0128    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.8993    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -1.1555    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -0.4986    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.4242   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941    1.0521   -1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.6298    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.5720   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.6076   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.0470    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8144   -1.2033    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.8053    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9253    0.7521    2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.5396    0.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7553    1.6210   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -1.3121    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.2101    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -2.5854   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.4270   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.3011   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.0510   -3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.3469   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.0480   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.4051   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.2262    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.6120    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.4103    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -1.8720    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -0.6842    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.6868   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -2.0129    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.8767    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.5630    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.5243    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    1.3285   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  2  1  0
 23  6  1  0
 11  9  1  0
 20 14  1  0
 21  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  1
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.090  -1.810   0.491  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.479  -0.738  -0.423  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.476  -0.519  -1.407  0.00  0.00           O+0
HETATM    4  C   UNK     0       2.294  -1.232  -1.139  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.403  -2.235  -1.810  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.004  -0.530  -1.047  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.803   0.530  -2.078  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.579   1.098  -1.946  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.014   1.312  -0.539  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.284   2.098   0.328  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.510   0.617   0.522  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.381   0.318   1.692  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.905  -0.725   2.482  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.788  -0.013   1.355  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.550  -0.899   2.050  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.854  -1.155   1.674  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.366  -0.499   0.584  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.628   0.424  -0.170  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.194   1.052  -1.257  0.00  0.00           O+0
HETATM   20  C   UNK     0      -3.343   0.630   0.261  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.496   1.572  -0.432  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.977   2.608  -0.947  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.835  -0.047   0.368  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.814  -1.203   1.177  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.949   0.805   0.853  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.925   0.752   2.267  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.290   0.540   0.308  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.755   1.621  -0.479  0.00  0.00           O+0
HETATM   29  H   UNK     0       4.902  -1.312   1.061  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.372  -2.210   1.204  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.570  -2.585  -0.140  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.782  -1.427  -1.665  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.198  -1.301  -1.210  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.872   0.051  -3.073  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.518   1.347  -2.053  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.638   2.048  -2.543  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.293   0.405  -2.433  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.445   1.226   2.363  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.259  -1.612   2.154  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.134  -1.410   2.909  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.454  -1.872   2.244  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.382  -0.684   0.273  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.712   1.687  -1.825  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.028  -2.013   0.689  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.677   1.877   0.619  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.272   1.563   2.674  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.013   0.524   1.180  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.864   1.329  -1.431  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4   27                                             
CONECT    3    2   32                                                       
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   23   33                                             
CONECT    7    6    8   34   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   11   21                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   23    9                                             
CONECT   12   11   13   14   38                                             
CONECT   13   12   39                                                       
CONECT   14   12   15   20                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   17   41                                                  
CONECT   17   16   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   43                                                       
CONECT   20   18   21   14                                                  
CONECT   21   20   22    9                                                  
CONECT   22   21                                                            
CONECT   23   11   24   25    6                                             
CONECT   24   23   44                                                       
CONECT   25   23   26   27   45                                             
CONECT   26   25   46                                                       
CONECT   27   25   28    2   47                                             
CONECT   28   27   48                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    6                                                            
CONECT   34    7                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   19                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

RDKit          3D

48 52  0  0  0  0  0  0  0  0999 V2000
    4.0898   -1.8102    0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4791   -0.7378   -0.4234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4760   -0.5191   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -1.2322   -1.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -2.2345   -1.8102 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -0.5297   -1.0472 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8029    0.5295   -2.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5787    1.0979   -1.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    1.3117   -0.5385 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2836    2.0977    0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5100    0.6174    0.5218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3813    0.3179    1.6918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9051   -0.7252    2.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879   -0.0128    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5499   -0.8993    2.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539   -1.1555    1.6735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -0.4986    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6282    0.4242   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1941    1.0521   -1.2566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3427    0.6298    0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4960    1.5720   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9771    2.6076   -0.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8353   -0.0470    0.3683 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8144   -1.2033    1.1765 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.8053    0.8530 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9253    0.7521    2.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2898    0.5396    0.3077 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7553    1.6210   -0.4793 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -1.3121    1.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3717   -2.2101    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -2.5854   -0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7824   -1.4270   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1979   -1.3011   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    0.0510   -3.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5182    1.3469   -2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6376    2.0480   -2.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    0.4051   -2.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454    1.2262    2.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.6120    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1340   -1.4103    2.9088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537   -1.8720    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3820   -0.6842    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7122    1.6868   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -2.0129    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6769    1.8767    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    1.5630    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127    0.5243    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643    1.3285   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  6
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  1
 11 10  1  1
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 11 23  1  0
 23 24  1  1
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27  2  1  0
 23  6  1  0
 11  9  1  0
 20 14  1  0
 21  9  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  6 33  1  6
  7 34  1  0
  7 35  1  0
  8 36  1  0
  8 37  1  0
 12 38  1  1
 13 39  1  0
 15 40  1  0
 16 41  1  0
 17 42  1  0
 19 43  1  0
 24 44  1  0
 25 45  1  1
 26 46  1  0
 27 47  1  1
 28 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₉

Average Mass

392.3600 Da

Monoisotopic Mass

392.11073 Da

IUPAC Name

(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-12,14,16-triene-6,11-dione

Traditional Name

(1R,2R,3S,4S,5S,7R,10S,18R)-2,3,4,5,13,18-hexahydroxy-5-methyl-19-oxapentacyclo[8.8.1.0^{1,10}.0^{2,7}.0^{12,17}]nonadeca-12,14,16-triene-6,11-dione

CAS Registry Number

Not Available

SMILES

CC1(O)C(O)C(O)C2(O)C(CCC34OC23C(O)C2=C(C(O)=CC=C2)C4=O)C1=O

InChI Identifier

InChI=1S/C19H20O9/c1-16(26)12(22)8-5-6-17-13(23)10-7(3-2-4-9(10)20)11(21)19(17,28-17)18(8,27)15(25)14(16)24/h2-4,8,11,14-15,20-21,24-27H,5-6H2,1H3

InChI Key

YNVGLAUJWUMOQY-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
Nocardia	NPAtlas	17446695

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Oxepane
Acyloin
Cyclitol or derivatives
Cyclic alcohol
Vinylogous acid
Tertiary alcohol
Ketone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Alcohol
Organic oxide
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tetralins (CHEBI:65616 )

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	-0.67	ALOGPS
logP	-0.83	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	168.05 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	90.46 m³·mol⁻¹	ChemAxon
Polarizability	36.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016465

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17284263

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16127425

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sun CH, Wang Y, Wang Z, Zhou JQ, Jin WZ, You XF, Gao H, Zhao LX, Si SY, Li X: Chemomicin A, a new angucyclinone antibiotic produced by Nocardia mediterranei subsp. kanglensis 1747-64. J Antibiot (Tokyo). 2007 Mar;60(3):211-5. doi: 10.1038/ja.2007.25. [PubMed:17446695 ]

Showing NP-Card for Chemomicin A (NP0007025)

MOL for NP0007025 (Chemomicin A)

3D MOL for NP0007025 (Chemomicin A)

3D SDF for NP0007025 (Chemomicin A)

3D-SDF for NP0007025 (Chemomicin A)

PDB for NP0007025 (Chemomicin A)

3D PDB for NP0007025 (Chemomicin A)

SMILES for NP0007025 (Chemomicin A)

INCHI for NP0007025 (Chemomicin A)

Structure for NP0007025 (Chemomicin A)

3D Structure for NP0007025 (Chemomicin A)