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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 23:05:13 UTC

Update Date

2022-11-23 22:29:22 UTC

HMDB ID

HMDB0260026

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Zinostatin

Description

11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Based on a literature review very few articles have been published on 11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0⁴,⁶]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate. This compound has been identified in human blood as reported by (PMID: 31557052 ). Zinostatin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Zinostatin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309122101052D          

 48 54  0  0  0  0            999 V2000
   -2.1097    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 39 44  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
  4 47  1  0  0  0  0
  3 48  1  0  0  0  0
M  END

HMDB0260026
     RDKit          3D
ZINOSTATIN
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.1989    4.6328    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    3.3178    1.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.3097    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.0503    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.6744    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.0344   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.9982   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.8021   -0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0969    0.4669    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6808    0.0238   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  1  0
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 45 80  1  0
 46 81  1  0
 47 82  1  0
 48 83  1  0
M  END


  Mrv1652309122101052D          

 48 54  0  0  0  0            999 V2000
   -2.1097    1.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2812    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0658    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2373   -0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243   -1.2589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8396   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6681   -0.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0260026

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3

> <INCHI_KEY>
BLXZMHNVKCEIJX-UHFFFAOYSA-N

> <FORMULA>
C35H35NO12

> <MOLECULAR_WEIGHT>
661.66

> <EXACT_MASS>
661.215925571

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.08715841395698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
3.905413973387994

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.96270154476187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519413760044976

> <JCHEM_PKA_STRONGEST_BASIC>
8.099477437858921

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999998

> <JCHEM_REFRACTIVITY>
166.60810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0260026
     RDKit          3D
ZINOSTATIN
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.1989    4.6328    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 12-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.938   2.169   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.258   0.663   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.723   0.187   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.043  -1.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.899  -2.350   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.434  -1.874   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.114  -0.368   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.290  -2.904   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.825  -2.429   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.349  -0.964   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.529   0.026   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.796   1.543   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.026   2.876   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.421   3.403   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.868   2.876   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.601   4.393   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.638   1.543   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.371   0.026   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.191  -0.964   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.667  -2.429   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.421  -3.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.421  -4.874   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.913  -5.644   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.246  -4.874   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.913  -7.184   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.246  -7.954   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.246  -9.494   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.913 -10.264   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.421  -9.494   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.755 -10.264   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.088  -9.494   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.088  -7.954   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.755  -7.184   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.421  -7.954   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.422  -7.184   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.756  -7.954   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.755 -11.804   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -3.580  -7.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.315   3.403   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.740   4.883   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       5.279   4.937   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.805   3.490   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.286   3.065   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       4.592   2.542   0.000  0.00  0.00           O+0
HETATM   45  N   UNK     0      -5.219  -3.856   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      -4.074  -4.887   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -7.508  -1.795   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -6.867   1.217   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   48                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   45                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   21                                                  
CONECT   10    9   11   19                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   16   17   39                                             
CONECT   16   15   14                                                       
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   10   20                                                  
CONECT   20   19   21                                                       
CONECT   21   20    9   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   34                                                  
CONECT   26   25   27   38                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   29   25                                                  
CONECT   35   32   36                                                       
CONECT   36   35                                                            
CONECT   37   30                                                            
CONECT   38   26                                                            
CONECT   39   15   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   39                                                       
CONECT   45    5   46                                                       
CONECT   46   45                                                            
CONECT   47    4                                                            
CONECT   48    3                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

COMPND    HMDB0260026
HETATM    1  C1  UNL     1       0.199   4.633   1.178  1.00  0.00           C  
HETATM    2  N1  UNL     1       0.588   3.318   1.436  1.00  0.00           N  
HETATM    3  C2  UNL     1      -0.393   2.310   1.666  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.310   2.050   0.509  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.604   0.674   0.542  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.186   0.034  -0.598  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.140  -0.998  -0.202  1.00  0.00           C  
HETATM    8  O2  UNL     1       1.035  -0.802  -0.921  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.257  -0.498  -0.301  1.00  0.00           C  
HETATM   10  O3  UNL     1       2.190  -0.430   0.940  1.00  0.00           O  
HETATM   11  C7  UNL     1       3.454  -0.290  -1.099  1.00  0.00           C  
HETATM   12  C8  UNL     1       3.370  -0.400  -2.498  1.00  0.00           C  
HETATM   13  O4  UNL     1       2.128  -0.717  -3.015  1.00  0.00           O  
HETATM   14  C9  UNL     1       4.444  -0.208  -3.299  1.00  0.00           C  
HETATM   15  C10 UNL     1       5.680   0.110  -2.762  1.00  0.00           C  
HETATM   16  C11 UNL     1       5.806   0.229  -1.378  1.00  0.00           C  
HETATM   17  C12 UNL     1       7.046   0.544  -0.869  1.00  0.00           C  
HETATM   18  C13 UNL     1       8.227   0.761  -1.746  1.00  0.00           C  
HETATM   19  C14 UNL     1       7.159   0.657   0.507  1.00  0.00           C  
HETATM   20  C15 UNL     1       6.097   0.467   1.340  1.00  0.00           C  
HETATM   21  O5  UNL     1       6.217   0.581   2.712  1.00  0.00           O  
HETATM   22  C16 UNL     1       7.368   0.886   3.432  1.00  0.00           C  
HETATM   23  C17 UNL     1       4.867   0.152   0.780  1.00  0.00           C  
HETATM   24  C18 UNL     1       4.681   0.024  -0.576  1.00  0.00           C  
HETATM   25  C19 UNL     1      -0.754  -2.313  -0.276  1.00  0.00           C  
HETATM   26  C20 UNL     1      -1.951  -2.243  -0.804  1.00  0.00           C  
HETATM   27  C21 UNL     1      -2.898  -3.224  -1.065  1.00  0.00           C  
HETATM   28  C22 UNL     1      -3.708  -3.909  -1.247  1.00  0.00           C  
HETATM   29  C23 UNL     1      -4.907  -4.691  -1.460  1.00  0.00           C  
HETATM   30  C24 UNL     1      -5.108  -5.463  -2.697  1.00  0.00           C  
HETATM   31  C25 UNL     1      -6.391  -5.258  -3.448  1.00  0.00           C  
HETATM   32  O6  UNL     1      -7.313  -5.934  -2.578  1.00  0.00           O  
HETATM   33  C26 UNL     1      -6.580  -7.035  -2.093  1.00  0.00           C  
HETATM   34  O7  UNL     1      -7.097  -7.979  -1.462  1.00  0.00           O  
HETATM   35  O8  UNL     1      -5.218  -6.879  -2.434  1.00  0.00           O  
HETATM   36  O9  UNL     1      -5.826  -4.745  -0.414  1.00  0.00           O  
HETATM   37  C27 UNL     1      -6.029  -3.622  -1.171  1.00  0.00           C  
HETATM   38  C28 UNL     1      -5.244  -2.418  -0.932  1.00  0.00           C  
HETATM   39  C29 UNL     1      -4.566  -1.547  -0.763  1.00  0.00           C  
HETATM   40  C30 UNL     1      -3.645  -0.496  -0.561  1.00  0.00           C  
HETATM   41  C31 UNL     1      -2.261  -0.797  -1.166  1.00  0.00           C  
HETATM   42  O10 UNL     1      -2.461   2.744   0.475  1.00  0.00           O  
HETATM   43  C32 UNL     1      -3.085   3.152   1.597  1.00  0.00           C  
HETATM   44  C33 UNL     1      -3.150   4.664   1.753  1.00  0.00           C  
HETATM   45  C34 UNL     1      -2.607   2.526   2.876  1.00  0.00           C  
HETATM   46  O11 UNL     1      -3.021   3.362   3.921  1.00  0.00           O  
HETATM   47  C35 UNL     1      -1.114   2.404   2.959  1.00  0.00           C  
HETATM   48  O12 UNL     1      -0.582   3.429   3.785  1.00  0.00           O  
HETATM   49  H1  UNL     1      -0.398   4.813   0.278  1.00  0.00           H  
HETATM   50  H2  UNL     1       1.153   5.230   1.026  1.00  0.00           H  
HETATM   51  H3  UNL     1      -0.307   5.169   2.000  1.00  0.00           H  
HETATM   52  H4  UNL     1       1.513   3.109   1.804  1.00  0.00           H  
HETATM   53  H5  UNL     1       0.241   1.355   1.741  1.00  0.00           H  
HETATM   54  H6  UNL     1      -0.777   2.273  -0.473  1.00  0.00           H  
HETATM   55  H7  UNL     1      -0.734   0.755  -1.339  1.00  0.00           H  
HETATM   56  H8  UNL     1       0.128  -0.857   0.894  1.00  0.00           H  
HETATM   57  H9  UNL     1       2.004  -0.814  -4.028  1.00  0.00           H  
HETATM   58  H10 UNL     1       4.390  -0.291  -4.380  1.00  0.00           H  
HETATM   59  H11 UNL     1       6.512   0.258  -3.437  1.00  0.00           H  
HETATM   60  H12 UNL     1       9.139   0.761  -1.082  1.00  0.00           H  
HETATM   61  H13 UNL     1       8.146   1.827  -2.099  1.00  0.00           H  
HETATM   62  H14 UNL     1       8.327   0.046  -2.561  1.00  0.00           H  
HETATM   63  H15 UNL     1       8.133   0.905   0.897  1.00  0.00           H  
HETATM   64  H16 UNL     1       7.427   1.973   3.694  1.00  0.00           H  
HETATM   65  H17 UNL     1       7.295   0.313   4.403  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.265   0.537   2.887  1.00  0.00           H  
HETATM   67  H19 UNL     1       4.067   0.011   1.487  1.00  0.00           H  
HETATM   68  H20 UNL     1      -0.263  -3.215   0.067  1.00  0.00           H  
HETATM   69  H21 UNL     1      -4.254  -5.280  -3.389  1.00  0.00           H  
HETATM   70  H22 UNL     1      -6.368  -5.779  -4.443  1.00  0.00           H  
HETATM   71  H23 UNL     1      -6.696  -4.225  -3.529  1.00  0.00           H  
HETATM   72  H24 UNL     1      -6.907  -3.587  -1.768  1.00  0.00           H  
HETATM   73  H25 UNL     1      -4.038   0.417  -1.077  1.00  0.00           H  
HETATM   74  H26 UNL     1      -3.488  -0.207   0.500  1.00  0.00           H  
HETATM   75  H27 UNL     1      -2.343  -0.710  -2.275  1.00  0.00           H  
HETATM   76  H28 UNL     1      -4.168   2.819   1.504  1.00  0.00           H  
HETATM   77  H29 UNL     1      -2.701   5.125   0.838  1.00  0.00           H  
HETATM   78  H30 UNL     1      -2.581   4.912   2.675  1.00  0.00           H  
HETATM   79  H31 UNL     1      -4.182   4.997   1.937  1.00  0.00           H  
HETATM   80  H32 UNL     1      -3.134   1.548   3.072  1.00  0.00           H  
HETATM   81  H33 UNL     1      -3.895   3.780   3.741  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.956   1.488   3.610  1.00  0.00           H  
HETATM   83  H35 UNL     1      -1.214   3.732   4.457  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52
CONECT    3    4   47   53
CONECT    4    5   42   54
CONECT    5    6
CONECT    6    7   41   55
CONECT    7    8   25   56
CONECT    8    9
CONECT    9   10   10   11
CONECT   11   12   12   24
CONECT   12   13   14
CONECT   13   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   24
CONECT   17   18   19
CONECT   18   60   61   62
CONECT   19   20   20   63
CONECT   20   21   23
CONECT   21   22
CONECT   22   64   65   66
CONECT   23   24   24   67
CONECT   25   26   26   68
CONECT   26   27   41
CONECT   27   28   28   28
CONECT   28   29
CONECT   29   30   36   37
CONECT   30   31   35   69
CONECT   31   32   70   71
CONECT   32   33
CONECT   33   34   34   35
CONECT   36   37
CONECT   37   38   72
CONECT   38   39   39   39
CONECT   39   40
CONECT   40   41   73   74
CONECT   41   75
CONECT   42   43
CONECT   43   44   45   76
CONECT   44   77   78   79
CONECT   45   46   47   80
CONECT   46   81
CONECT   47   48   82
CONECT   48   83
END

HMDB0260026
     RDKit          3D
ZINOSTATIN
 83 89  0  0  0  0  0  0  0  0999 V2000
    0.1989    4.6328    1.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880    3.3178    1.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3930    2.3097    1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104    2.0503    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.6744    0.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1861    0.0344   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1404   -0.9982   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345   -0.8021   -0.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568   -0.4976   -0.3011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.4295    0.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4543   -0.2898   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695   -0.4005   -2.4980 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -0.7168   -3.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -0.2080   -3.2993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    0.1100   -2.7617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8056    0.2287   -1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0460    0.5436   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2273    0.7608   -1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593    0.6565    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0969    0.4669    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2175    0.5805    2.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3678    0.8863    3.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.1515    0.7798 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    0.0238   -0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.3134   -0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -2.2431   -0.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8983   -3.2239   -1.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7081   -3.9095   -1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068   -4.6909   -1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1079   -5.4627   -2.6969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3906   -5.2577   -3.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3133   -5.9338   -2.5784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5801   -7.0348   -2.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0970   -7.9793   -1.4624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2179   -6.8792   -2.4337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8262   -4.7451   -0.4135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0286   -3.6217   -1.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2438   -2.4176   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5655   -1.5470   -0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -0.4962   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2612   -0.7972   -1.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608    2.7441    0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851    3.1518    1.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    4.6638    1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6073    2.5259    2.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211    3.3618    3.9213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1138    2.4036    2.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817    3.4285    3.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    4.8135    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    5.2302    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    5.1689    2.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5127    3.1091    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2415    1.3553    1.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7768    2.2734   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    0.7552   -1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277   -0.8569    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0041   -0.8144   -4.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3904   -0.2911   -4.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.2580   -3.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    0.7607   -1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1459    1.8275   -2.0995 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3269    0.0459   -2.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    0.9049    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4271    1.9732    3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2949    0.3128    4.4026 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2652    0.5373    2.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0671    0.0106    1.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630   -3.2151    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2545   -5.2805   -3.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3678   -5.7794   -4.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6956   -4.2254   -3.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9070   -3.5873   -1.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    0.4167   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -0.2067    0.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -0.7096   -2.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676    2.8195    1.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7011    5.1247    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5815    4.9121    2.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817    4.9973    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1337    1.5477    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952    3.7801    3.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564    1.4880    3.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    3.7318    4.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0,]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid	Generator
Neocarzinostatin	MeSH

Chemical Formula

C₃₅H₃₅NO₁₂

Average Molecular Weight

661.66

Monoisotopic Molecular Weight

661.215925571

IUPAC Name

11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

Traditional Name

11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

CAS Registry Number

Not Available

SMILES

CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1

InChI Identifier

InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3

InChI Key

BLXZMHNVKCEIJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
1-naphthalenecarboxylic acid or derivatives
Glycosyl compound
2-naphthol
O-glycosyl compound
Naphthalene
Salicylic acid or derivatives
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Carbonic acid diester
Oxane
Benzenoid
Ynone
Meta-dioxolane
Vinylogous acid
Carbonic acid derivative
1,2-diol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1.89	ALOGPS
logP	3.91	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	9.52	ChemAxon
pKa (Strongest Basic)	8.1	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	174.77 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	166.61 m³·mol⁻¹	ChemAxon
Polarizability	66.09 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	248.17	32859911
AllCCS	[M+H-H2O]+	247.403	32859911
AllCCS	[M+Na]+	249.028	32859911
AllCCS	[M+NH4]+	248.842	32859911
AllCCS	[M-H]-	233.33	32859911
AllCCS	[M+Na-2H]-	235.759	32859911
AllCCS	[M+HCOO]-	238.55	32859911
DeepCCS	[M-2H]-	270.18	30932474
DeepCCS	[M+Na]+	244.369	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ZINOSTATIN	CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1	6838.6	Standard polar	33892256
ZINOSTATIN	CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1	5012.6	Standard non polar	33892256
ZINOSTATIN	CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1	5426.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Zinostatin GC-MS (TBDMS_2_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21232997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76632185

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Zinostatin (HMDB0260026)

MOL for HMDB0260026 (Zinostatin)

3D MOL for HMDB0260026 (Zinostatin)

3D SDF for HMDB0260026 (Zinostatin)

3D-SDF for HMDB0260026 (Zinostatin)

PDB for HMDB0260026 (Zinostatin)

3D PDB for HMDB0260026 (Zinostatin)

SMILES for HMDB0260026 (Zinostatin)

INCHI for HMDB0260026 (Zinostatin)

Structure for HMDB0260026 (Zinostatin)

3D Structure for HMDB0260026 (Zinostatin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra