NP-MRD: Showing NP-Card for bacilosarcin A (NP0037380)

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Record Information

Version

2.0

Created at

2021-06-20 20:19:01 UTC

Updated at

2021-06-30 00:09:33 UTC

NP-MRD ID

NP0037380

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bacilosarcin A

Provided By

JEOL Database JEOL Logo

Description

bacilosarcin A is found in Bacillus subtilis and Sardinops melanosticta . bacilosarcin A was first documented in 2008 (Azumi, M., et al.). Based on a literature review very few articles have been published on (2S)-2-[(1R,5S,6S,8S)-3,8-dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]Non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122193D          

 68 71  0  0  0  0            999 V2000
    2.4786    2.2229    4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    2.6630    3.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8044    3.9693    2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4053    1.5940    2.1067 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7752    0.1945    2.3144 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3057   -0.6722    1.2596 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6295   -1.9921    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965   -2.5976    2.4922 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -2.6622    0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4413   -4.0757    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6488   -0.5233   -2.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.3129    3.0319    5.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1063    1.9777    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3238   -4.2003    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0  0  0  0
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 17 54  1  0  0  0  0
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M  END

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.4786    2.2229    4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    2.6630    3.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8044    3.9693    2.8177 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306202122193D          

 68 71  0  0  0  0            999 V2000
    2.4786    2.2229    4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    2.6630    3.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.4200   -2.6622    0.3010 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4413   -4.0757    0.5173 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6488   -0.5233   -2.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0839    0.9365   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6818   -1.3882   -3.9049 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4972   -3.2367   -2.2181 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.2213    0.2408    2.3676 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.3238   -4.2003    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7952   -2.4940   -1.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6852    1.3735   -3.7600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    1.5471   -2.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9000    0.2454   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -1.2451   -5.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1994   -4.2716   -2.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991   -3.4553   -4.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0427    0.9653    3.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4622   -0.7845    3.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0850   -1.5493    3.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9490   -3.7200    2.8845 H   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  1  1  0  0  0  0
 24 25  1  0  0  0  0
  2  3  1  0  0  0  0
  7  9  1  0  0  0  0
 16 17  1  6  0  0  0
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M  END
> <DATABASE_ID>
NP0037380

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)O[C@@]([H])(C2([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[H])[C@]2(N([H])C(=O)C([H])([H])[C@]1([H])N2[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

> <INCHI_KEY>
FNOUTZPNCRDLBF-LRFYNWOCSA-N

> <FORMULA>
C24H33N3O8

> <MOLECULAR_WEIGHT>
491.541

> <EXACT_MASS>
491.226765035

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
48.85424225326634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-[(1R,5S,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]acetamide

> <ALOGPS_LOGP>
0.01

> <JCHEM_LOGP>
1.2646836583333338

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.426835997664863

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.573613805302905

> <JCHEM_PKA_STRONGEST_BASIC>
5.429976198713219

> <JCHEM_POLAR_SURFACE_AREA>
166.45

> <JCHEM_REFRACTIVITY>
122.46179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-[(1R,5S,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.4786    2.2229    4.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0855    2.6630    3.1701 C   0  0  1  0  0  0  0  0  0  0  0  0
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  7  9  1  0
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 17 54  1  0
 17 55  1  0
 17 56  1  0
 15 53  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       2.479   2.223   4.580  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.086   2.663   3.170  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.804   3.969   2.818  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.405   1.594   2.107  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.775   0.195   2.314  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.306  -0.672   1.260  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.630  -1.992   1.445  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.397  -2.598   2.492  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.420  -2.662   0.301  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.441  -4.076   0.517  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.880  -2.332  -1.108  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.124  -0.929  -1.366  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.649  -0.523  -2.665  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.084   0.937  -2.840  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.224  -0.557  -2.664  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.237  -1.474  -3.818  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.624  -1.143  -5.187  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.682  -1.388  -3.905  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.533  -1.974  -3.017  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.690  -1.577  -2.912  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.024  -3.192  -2.292  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.497  -3.237  -2.218  0.00  0.00           C+0
HETATM   23  N   UNK     0       2.958  -2.890  -3.548  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.221   0.241   2.368  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.482  -1.045   2.789  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.750  -1.959   1.635  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.999  -3.320   1.873  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.310  -4.176   0.819  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.386  -3.676  -0.477  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.140  -2.326  -0.721  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.242  -1.945  -2.031  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.817  -1.454   0.331  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.561  -0.012   0.078  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.567   0.451  -1.059  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.322   0.785   1.147  0.00  0.00           O+0
HETATM   36  H   UNK     0       2.313   3.032   5.300  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.881   1.369   4.912  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.536   1.940   4.628  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.011   2.876   3.160  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.554   4.757   3.536  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.892   3.840   2.823  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.509   4.320   1.823  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.106   1.978   1.121  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.497   1.473   2.053  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.136  -0.210   3.267  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.505  -0.268   0.344  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.446  -2.291   0.409  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.324  -4.200   1.483  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.795  -2.494  -1.100  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.173   1.041  -2.829  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.685   1.373  -3.760  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.706   1.547  -2.010  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.900   0.245  -2.210  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.533  -1.245  -5.180  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.014  -1.805  -5.970  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.868  -0.121  -5.497  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.092  -0.617  -4.416  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.383  -4.060  -2.861  0.00  0.00           H+0
HETATM   59  H   UNK     0       5.491  -3.240  -1.306  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.199  -4.272  -2.010  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.399  -3.455  -4.270  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.043   0.965   3.146  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.462  -0.785   3.210  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.085  -1.549   3.579  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.949  -3.720   2.885  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.497  -5.230   1.007  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.632  -4.338  -1.304  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.813  -1.071  -2.145  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    4    1    3   39                                             
CONECT    3    2   40   41   42                                             
CONECT    4    5    2   43   44                                             
CONECT    5   24    6    4   45                                             
CONECT    6    5    7   46                                                  
CONECT    7    8    6    9                                                  
CONECT    8    7                                                            
CONECT    9   10   11    7   47                                             
CONECT   10    9   48                                                       
CONECT   11    9   22   12   49                                             
CONECT   12   11   13                                                       
CONECT   13   16   12   14   15                                             
CONECT   14   13   50   51   52                                             
CONECT   15   13   53                                                       
CONECT   16   23   13   18   17                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   57                                                  
CONECT   19   21   18   20                                                  
CONECT   20   19                                                            
CONECT   21   22   19   58   59                                             
CONECT   22   11   23   21   60                                             
CONECT   23   22   16   61                                                  
CONECT   24    5   25   35   62                                             
CONECT   25   26   24   63   64                                             
CONECT   26   25   32   27                                                  
CONECT   27   26   28   65                                                  
CONECT   28   27   29   66                                                  
CONECT   29   30   28   67                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   68                                                       
CONECT   32   26   33   30                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   24                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    2                                                            
CONECT   40    3                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    6                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   14                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   15                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   18                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   23                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   27                                                            
CONECT   66   28                                                            
CONECT   67   29                                                            
CONECT   68   31                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  142    0
END

RDKit          3D

68 71  0  0  0  0  0  0  0  0999 V2000
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    2.6488   -0.5233   -2.6650 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0839    0.9365   -2.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  2  0
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 17 54  1  0
 17 55  1  0
 17 56  1  0
 15 53  1  0
M  END

View in JSmol

Synonyms

Value	Source
(2S)-2-[(1R,5S,6S,8S)-3,8-Dihydroxy-1,8-dimethyl-7-oxa-2,9-diazabicyclo[3.3.1]non-2-en-6-yl]-2-hydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]ethanimidate	Generator

Chemical Formula

C₂₄H₃₃N₃O₈

Average Mass

491.5410 Da

Monoisotopic Mass

491.22677 Da

IUPAC Name

(2S)-2-hydroxy-2-[(1R,5S,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]-3-methylbutyl]acetamide

Traditional Name

(2S)-2-hydroxy-2-[(1R,5S,6S,8S)-8-hydroxy-1,8-dimethyl-3-oxo-7-oxa-2,9-diazabicyclo[3.3.1]nonan-6-yl]-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]-3-methylbutyl]acetamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C([H])C2=C1C(=O)O[C@@]([H])(C2([H])[H])[C@@]([H])(N([H])C(=O)[C@@]([H])(O[H])[C@@]1([H])O[C@@](O[H])(C([H])([H])[H])[C@]2(N([H])C(=O)C([H])([H])[C@]1([H])N2[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H33N3O8/c1-11(2)8-13(16-9-12-6-5-7-15(28)18(12)22(32)34-16)25-21(31)19(30)20-14-10-17(29)27-23(3,26-14)24(4,33)35-20/h5-7,11,13-14,16,19-20,26,28,30,33H,8-10H2,1-4H3,(H,25,31)(H,27,29)/t13-,14-,16-,19-,20-,23+,24-/m0/s1

InChI Key

FNOUTZPNCRDLBF-LRFYNWOCSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Bacillus subtilis	JEOL database	Azumi, M., et al, Tetrahedron 64, 6420 (2008)
Sardinops melanosticta	Animalia	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.01	ALOGPS
logP	1.26	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.57	ChemAxon
pKa (Strongest Basic)	5.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	122.46 m³·mol⁻¹	ChemAxon
Polarizability	48.85 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27023652

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24905973

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Azumi, M., et al. (2008). Azumi, M., et al, Tetrahedron 64, 6420 (2008). Tetrahedron.

Showing NP-Card for bacilosarcin A (NP0037380)

MOL for NP0037380 (bacilosarcin A)

3D MOL for NP0037380 (bacilosarcin A)

3D SDF for NP0037380 (bacilosarcin A)

3D-SDF for NP0037380 (bacilosarcin A)

PDB for NP0037380 (bacilosarcin A)

3D PDB for NP0037380 (bacilosarcin A)

SMILES for NP0037380 (bacilosarcin A)

INCHI for NP0037380 (bacilosarcin A)

Structure for NP0037380 (bacilosarcin A)

3D Structure for NP0037380 (bacilosarcin A)