NP-MRD: Showing NP-Card for dehydrosinefungin (NP0040051)

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Record Information

Version

2.0

Created at

2021-06-20 22:18:35 UTC

Updated at

2021-06-30 00:13:44 UTC

NP-MRD ID

NP0040051

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dehydrosinefungin

Provided By

JEOL Database JEOL Logo

Description

dehydrosinefungin is found in Streptomyces sp. K05-0178. dehydrosinefungin was first documented in 2010 (Niitsuma, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100183D          

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M  END

     RDKit          3D

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  Mrv1652306212100183D          

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 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 19 41  1  6  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 15 34  1  6  0  0  0
 14 33  1  0  0  0  0
 24 45  1  1  0  0  0
 26 47  1  1  0  0  0
 11 32  1  6  0  0  0
 25 46  1  0  0  0  0
 27 48  1  0  0  0  0
  4 30  1  0  0  0  0
  9 31  1  0  0  0  0
 23 44  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040051

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(\[H])=C1/O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3-/t6-,7-,10-,11-,14-/m1/s1

> <INCHI_KEY>
YNKCTZQHSHSLNN-SCCBCPQMSA-N

> <FORMULA>
C15H21N7O5

> <MOLECULAR_WEIGHT>
379.377

> <EXACT_MASS>
379.160416804

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.367614089114085

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,5R)-2,5-diamino-6-[(2Z,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid

> <ALOGPS_LOGP>
-2.86

> <JCHEM_LOGP>
-5.370696960976863

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.343918416219573

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8989150151319851

> <JCHEM_PKA_STRONGEST_BASIC>
9.815447972918161

> <JCHEM_POLAR_SURFACE_AREA>
208.64999999999998

> <JCHEM_REFRACTIVITY>
94.0614

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,5R)-2,5-diamino-6-[(2Z,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.4083    5.4801   -5.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    4.2110   -4.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    3.6711   -5.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    2.4272   -5.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    1.6040   -4.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    2.1852   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    3.4477   -3.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    3.6998   -2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.6068   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.6625   -2.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.3308   -1.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7117    0.1517   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.6213    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.9349    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.5408    1.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0051    0.0838    3.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -1.7480    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -2.3499    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -3.5428    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9947   -4.6683    1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -3.1272    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.3607    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -3.7029    2.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9885   -0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7099   -2.2711   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.0903   -1.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8184   -0.3864   -2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    5.9628   -5.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    5.8912   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.0400   -6.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.4514   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -0.3781   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.5362    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.2077    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.5201    3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.6338    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.5180    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.4255    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.6713    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.5638    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -3.9202   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -5.5355    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -4.7775    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -4.2451    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -0.9992    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.2580   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.9911   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.2686   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 11 10  1  0
 17 15  1  0
  3  4  2  0
 19 18  1  0
  4  5  1  0
  5  6  2  0
 15 14  1  0
  7  2  2  0
  2  3  1  0
  7  6  1  0
 20 19  1  0
 18 17  1  0
 24 26  1  0
 26 11  1  0
  6 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 11 12  1  0
 19 21  1  0
 12 13  1  0
 21 22  2  0
 13 24  1  0
 21 23  1  0
 13 14  2  0
  2  1  1  0
 24 25  1  0
 15 16  1  0
 20 42  1  0
 20 43  1  0
 19 41  1  6
 18 39  1  0
 18 40  1  0
 17 37  1  0
 17 38  1  0
 15 34  1  6
 14 33  1  0
 24 45  1  1
 26 47  1  1
 11 32  1  6
 25 46  1  0
 27 48  1  0
  4 30  1  0
  9 31  1  0
 23 44  1  0
  1 28  1  0
  1 29  1  0
 16 35  1  0
 16 36  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  N   UNK     0       1.408   5.480  -5.142  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.857   4.211  -4.861  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.807   3.671  -5.659  0.00  0.00           N+0
HETATM    4  C   UNK     0       3.251   2.427  -5.381  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.875   1.604  -4.375  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.923   2.185  -3.623  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.377   3.448  -3.784  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.437   3.700  -2.807  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.409   2.607  -2.072  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.292   1.663  -2.525  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.519   0.331  -1.988  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.712   0.152  -0.806  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.477  -0.621   0.056  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.058  -0.935   1.291  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.261  -0.541   1.888  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.005   0.084   3.185  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.201  -1.748   2.067  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.651  -2.350   0.724  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.606  -3.543   0.849  0.00  0.00           C+0
HETATM   20  N   UNK     0      -1.995  -4.668   1.619  0.00  0.00           N+0
HETATM   21  C   UNK     0      -3.918  -3.127   1.534  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.745  -2.361   1.068  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.034  -3.703   2.760  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.808  -0.989  -0.515  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.710  -2.271  -1.133  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.976   0.090  -1.571  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.818  -0.386  -2.628  0.00  0.00           O+0
HETATM   28  H   UNK     0       1.798   5.963  -5.936  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.696   5.891  -4.556  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.011   2.040  -6.055  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.229   2.451  -1.209  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.184  -0.378  -2.757  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.713  -1.536   1.918  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.759   0.208   1.260  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.854   0.520   3.520  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.229  -0.634   3.872  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.707  -2.518   2.674  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.088  -1.426   2.628  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.773  -2.671   0.149  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.140  -1.564   0.134  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.859  -3.920  -0.148  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.453  -5.535   1.314  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.027  -4.777   1.297  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.213  -4.245   2.877  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.627  -0.999   0.210  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.391  -2.258  -1.837  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.424   0.991  -1.132  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.753   0.269  -3.358  0.00  0.00           H+0
CONECT    1    2   28   29                                                  
CONECT    2    7    3    1                                                  
CONECT    3    4    2                                                       
CONECT    4    3    5   30                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    2    6    8                                                  
CONECT    8    9    7                                                       
CONECT    9   10    8   31                                                  
CONECT   10   11    6    9                                                  
CONECT   11   10   26   12   32                                             
CONECT   12   11   13                                                       
CONECT   13   12   24   14                                                  
CONECT   14   15   13   33                                                  
CONECT   15   17   14   16   34                                             
CONECT   16   15   35   36                                                  
CONECT   17   15   18   37   38                                             
CONECT   18   19   17   39   40                                             
CONECT   19   18   20   21   41                                             
CONECT   20   19   42   43                                                  
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   44                                                       
CONECT   24   26   13   25   45                                             
CONECT   25   24   46                                                       
CONECT   26   27   24   11   47                                             
CONECT   27   26   48                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    9                                                            
CONECT   32   11                                                            
CONECT   33   14                                                            
CONECT   34   15                                                            
CONECT   35   16                                                            
CONECT   36   16                                                            
CONECT   37   17                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
    1.4083    5.4801   -5.1424 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8571    4.2110   -4.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8068    3.6711   -5.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    2.4272   -5.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751    1.6040   -4.3755 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9230    2.1852   -3.6228 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3766    3.4477   -3.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4365    3.6998   -2.8066 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.6068   -2.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2919    1.6625   -2.5247 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    0.3308   -1.9884 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7117    0.1517   -0.8059 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -0.6213    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580   -0.9349    1.2906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2612   -0.5408    1.8875 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0051    0.0838    3.1847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2010   -1.7480    2.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6506   -2.3499    0.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6058   -3.5428    0.8494 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9947   -4.6683    1.6187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9180   -3.1272    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7448   -2.3607    1.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0335   -3.7029    2.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8078   -0.9885   -0.5149 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7099   -2.2711   -1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761    0.0903   -1.5706 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8184   -0.3864   -2.6280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7977    5.9628   -5.9357 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6960    5.8912   -4.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109    2.0400   -6.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2285    2.4514   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1838   -0.3781   -2.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.5362    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7592    0.2077    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537    0.5201    3.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -0.6338    3.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7071   -2.5180    2.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -1.4255    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734   -2.6713    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.5638    0.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8590   -3.9202   -0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4525   -5.5355    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273   -4.7775    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2129   -4.2451    2.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6271   -0.9992    0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3907   -2.2580   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.9911   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7526    0.2686   -3.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
 11 10  1  0
 17 15  1  0
  3  4  2  0
 19 18  1  0
  4  5  1  0
  5  6  2  0
 15 14  1  0
  7  2  2  0
  2  3  1  0
  7  6  1  0
 20 19  1  0
 18 17  1  0
 24 26  1  0
 26 11  1  0
  6 10  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 11 12  1  0
 19 21  1  0
 12 13  1  0
 21 22  2  0
 13 24  1  0
 21 23  1  0
 13 14  2  0
  2  1  1  0
 24 25  1  0
 15 16  1  0
 20 42  1  0
 20 43  1  0
 19 41  1  6
 18 39  1  0
 18 40  1  0
 17 37  1  0
 17 38  1  0
 15 34  1  6
 14 33  1  0
 24 45  1  1
 26 47  1  1
 11 32  1  6
 25 46  1  0
 27 48  1  0
  4 30  1  0
  9 31  1  0
 23 44  1  0
  1 28  1  0
  1 29  1  0
 16 35  1  0
 16 36  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₁N₇O₅

Average Mass

379.3770 Da

Monoisotopic Mass

379.16042 Da

IUPAC Name

(2R,5R)-2,5-diamino-6-[(2Z,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid

Traditional Name

(2R,5R)-2,5-diamino-6-[(2Z,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-ylidene]hexanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)[C@]([H])(N([H])[H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C(\[H])=C1/O[C@@]([H])(N2C([H])=NC3=C(N=C([H])N=C23)N([H])[H])[C@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C15H21N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h3-7,10-11,14,23-24H,1-2,16-17H2,(H,25,26)(H2,18,19,20)/b8-3-/t6-,7-,10-,11-,14-/m1/s1

InChI Key

YNKCTZQHSHSLNN-SCCBCPQMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. K05-0178	JEOL database	Niitsuma, M., et al. J. Antibiotics 63, 673 (2010)

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	-2.9	ALOGPS
logP	-5.4	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	1.9	ChemAxon
pKa (Strongest Basic)	9.82	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	208.65 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	94.06 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	3	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

Not Available

References

General References

Niitsuma, M., et al. (2010). Niitsuma, M., et al. J. Antibiotics 63, 673 (2010). J. Antibiotics.

Showing NP-Card for dehydrosinefungin (NP0040051)

MOL for NP0040051 (dehydrosinefungin)

3D MOL for NP0040051 (dehydrosinefungin)

3D SDF for NP0040051 (dehydrosinefungin)

3D-SDF for NP0040051 (dehydrosinefungin)

PDB for NP0040051 (dehydrosinefungin)

3D PDB for NP0040051 (dehydrosinefungin)

SMILES for NP0040051 (dehydrosinefungin)

INCHI for NP0040051 (dehydrosinefungin)

Structure for NP0040051 (dehydrosinefungin)

3D Structure for NP0040051 (dehydrosinefungin)