NP-MRD: Showing NP-Card for aurovertin B (NP0028170)

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Record Information

Version

2.0

Created at

2021-06-19 20:07:46 UTC

Updated at

2021-06-29 23:54:46 UTC

NP-MRD ID

NP0028170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

aurovertin B

Provided By

JEOL Database JEOL Logo

Description

aurovertin B is found in Albatrellus confluens and Calcarisporium arbuscula. aurovertin B was first documented in 2005 (Wang, F., et al.). Based on a literature review very few articles have been published on AUROVERTIN B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122073D          

 65 67  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192122073D          

 65 67  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0028170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@@]([H])(O[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]1(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C(C(OC([H])([H])[H])=C([H])C(=O)O1)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1

> <INCHI_KEY>
QXCOFYWOWZJFEA-YJMRODJJSA-N

> <FORMULA>
C25H32O8

> <MOLECULAR_WEIGHT>
460.5168

> <EXACT_MASS>
460.209718

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
50.41937347413493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.5531159653333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9124340730191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7119013364614455

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
125.50259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aurovertin B

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.222   4.809  -3.390  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.736   3.436  -2.944  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.523   2.972  -3.752  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.403   3.879  -3.597  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.807   3.057  -3.552  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.888   3.775  -4.352  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.179   2.908  -2.062  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.504   4.191  -1.498  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.002   2.286  -1.267  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.511   1.642   0.004  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.347   0.360   0.370  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.870  -0.176   1.607  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.706  -1.456   1.972  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.229  -1.993   3.211  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.067  -3.276   3.578  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.572  -3.864   4.811  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.260  -2.930   5.628  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.805  -3.281   6.821  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.402  -2.485   7.537  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.654  -4.678   7.239  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.006  -5.563   6.471  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.809  -6.894   6.773  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.332  -7.393   7.998  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.432  -5.151   5.192  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.724  -6.229   4.407  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.779   1.334  -2.004  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.958   1.577  -3.411  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.831   0.447  -3.945  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.415   1.665  -4.075  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.279   1.629  -5.509  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.353   1.151  -6.194  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.070   1.159  -7.664  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.403   0.777  -5.691  0.00  0.00           O+0
HETATM   34  H   UNK     0      -3.492   4.805  -4.451  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.454   5.573  -3.233  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.108   5.100  -2.817  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.506   3.500  -1.878  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.554   2.716  -3.058  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.791   3.011  -4.817  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.573   3.931  -5.390  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.828   3.216  -4.348  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.080   4.777  -3.951  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.077   2.282  -1.975  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.820   4.809  -1.824  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.670   3.086  -0.938  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.057   2.319   0.661  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.202  -0.321  -0.277  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.418   0.508   2.253  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.158  -2.138   1.325  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.774  -1.301   3.851  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.517  -3.926   2.906  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.102  -4.915   8.193  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.082  -8.456   8.063  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.875  -6.885   8.854  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.423  -7.301   8.024  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.314  -5.889   3.454  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.414  -7.048   4.175  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.116  -6.633   4.983  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.336  -0.520  -3.802  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.058   0.562  -5.010  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.778   0.394  -3.397  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.087   0.875  -3.717  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.197   0.537  -7.876  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.929   0.747  -8.201  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.904   2.185  -8.003  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1   37   38                                             
CONECT    3   27    4    2   39                                             
CONECT    4    5    3                                                       
CONECT    5    4    6   29    7                                             
CONECT    6    5   40   41   42                                             
CONECT    7    8    5    9   43                                             
CONECT    8    7   44                                                       
CONECT    9   10    7   26   45                                             
CONECT   10   11    9   46                                                  
CONECT   11   12   10   47                                                  
CONECT   12   13   11   48                                                  
CONECT   13   14   12   49                                                  
CONECT   14   15   13   50                                                  
CONECT   15   16   14   51                                                  
CONECT   16   17   24   15                                                  
CONECT   17   16   18                                                       
CONECT   18   19   20   17                                                  
CONECT   19   18                                                            
CONECT   20   21   18   52                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   53   54   55                                             
CONECT   24   16   25   21                                                  
CONECT   25   24   56   57   58                                             
CONECT   26    9   27                                                       
CONECT   27   29    3   28   26                                             
CONECT   28   27   59   60   61                                             
CONECT   29   27   30    5   62                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   63   64   65                                             
CONECT   33   31                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    6                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46   10                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   14                                                            
CONECT   51   15                                                            
CONECT   52   20                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   32                                                            
CONECT   64   32                                                            
CONECT   65   32                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  134    0
END

RDKit          3D

65 67  0  0  0  0  0  0  0  0999 V2000
   -3.2219    4.8094   -3.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    3.4360   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    2.9721   -3.7518 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4027    3.8789   -3.5971 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    3.0570   -3.5517 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8877    3.7752   -4.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1791    2.9076   -2.0618 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5042    4.1907   -1.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    2.2862   -1.2670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5112    1.6415    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471    0.3600    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703   -0.1758    1.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7055   -1.4563    1.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2293   -1.9929    3.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671   -3.2759    3.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722   -3.8643    4.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -2.9296    5.6276 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -3.2814    6.8209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019   -2.4850    7.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -4.6775    7.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0057   -5.5629    6.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091   -6.8940    6.7725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3324   -7.3927    7.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -5.1514    5.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7239   -6.2288    4.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7791    1.3342   -2.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9582    1.5774   -3.4110 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8308    0.4469   -3.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    1.6647   -4.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2794    1.6285   -5.5086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535    1.1508   -6.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0697    1.1590   -7.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4026    0.7774   -5.6912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4919    4.8046   -4.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    5.5732   -3.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079    5.0999   -2.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5059    3.4997   -1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5536    2.7164   -3.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    3.0108   -4.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    3.9312   -5.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282    3.2163   -4.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    4.7765   -3.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    2.2824   -1.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    4.8089   -1.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696    3.0864   -0.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0571    2.3186    0.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2016   -0.3213   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4178    0.5085    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578   -2.1380    1.3249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7742   -1.3010    3.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -3.9264    2.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -4.9146    8.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -8.4556    8.0632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753   -6.8853    8.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230   -7.3010    8.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -5.8893    3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138   -7.0482    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -6.6327    4.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3357   -0.5202   -3.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578    0.5621   -5.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7779    0.3944   -3.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0875    0.8753   -3.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    0.5369   -7.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.7472   -8.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    2.1846   -8.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
 17 16  1  0
 16 24  2  0
 27 29  1  0
 16 15  1  0
 27  3  1  0
 15 14  2  0
  5  4  1  0
 14 13  1  0
 29 30  1  0
 13 12  2  0
 27 28  1  6
 12 11  1  0
  7  8  1  0
 11 10  2  0
 10  9  1  0
  5  6  1  6
 18 19  2  0
 21 20  2  0
 21 22  1  0
  4  3  1  0
  3  2  1  0
 29  5  1  0
  2  1  1  0
  5  7  1  0
 30 31  1  0
  7  9  1  0
 31 32  1  0
  9 26  1  0
 31 33  2  0
 27 26  1  0
 24 25  1  0
 21 24  1  0
 22 23  1  0
 20 18  1  0
  3 39  1  6
 18 17  1  0
  9 45  1  1
 29 62  1  1
 28 59  1  0
 28 60  1  0
 28 61  1  0
  7 43  1  6
  8 44  1  0
  6 40  1  0
  6 41  1  0
  6 42  1  0
 20 52  1  0
 15 51  1  0
 14 50  1  0
 13 49  1  0
 12 48  1  0
 11 47  1  0
 10 46  1  0
  2 37  1  0
  2 38  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 32 63  1  0
 32 64  1  0
 32 65  1  0
 25 56  1  0
 25 57  1  0
 25 58  1  0
 23 53  1  0
 23 54  1  0
 23 55  1  0
M  END

View in JSmol

Synonyms

Value	Source
(1S,3S,4S,5S,7R,8S)-7-Ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetic acid	Generator

Chemical Formula

C₂₅H₃₂O₈

Average Mass

460.5168 Da

Monoisotopic Mass

460.20972 Da

IUPAC Name

(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

Traditional Name

aurovertin B

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@@]([H])(O[C@@]2(C([H])([H])[H])[C@]([H])(O[C@]1(C([H])([H])[H])[C@]2([H])OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[H])C(\[H])=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(/[H])C1=C(C(OC([H])([H])[H])=C([H])C(=O)O1)C([H])([H])[H]

InChI Identifier

InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1

InChI Key

QXCOFYWOWZJFEA-YJMRODJJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Albatrellus confluens	JEOL database	Wang, F., et al, J. Antibiotics 58, 412 (2005)
Calcarisporium arbuscula	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
1,4-dioxepane
Alkyl aryl ether
Pyranone
Dioxepane
Pyran
Oxane
Monosaccharide
Heteroaromatic compound
Vinylogous ester
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Lactone
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	2.55	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	100.52 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	125.5 m³·mol⁻¹	ChemAxon
Polarizability	50.42 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

DB07394

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

392661

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

444853

PDB ID

AUR

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, F., et al. (2005). Wang, F., et al, J. Antibiotics 58, 412 (2005). J. Antibiotics.

Showing NP-Card for aurovertin B (NP0028170)

MOL for NP0028170 (aurovertin B)

3D MOL for NP0028170 (aurovertin B)

3D SDF for NP0028170 (aurovertin B)

3D-SDF for NP0028170 (aurovertin B)

PDB for NP0028170 (aurovertin B)

3D PDB for NP0028170 (aurovertin B)

SMILES for NP0028170 (aurovertin B)

INCHI for NP0028170 (aurovertin B)

Structure for NP0028170 (aurovertin B)

3D Structure for NP0028170 (aurovertin B)