NP-MRD: Showing NP-Card for Agaricoglyceride B (NP0006235)

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Record Information

Version

2.0

Created at

2020-12-09 03:15:48 UTC

Updated at

2021-07-15 16:54:12 UTC

NP-MRD ID

NP0006235

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Agaricoglyceride B

Provided By

NPAtlas

Description

Agaricoglyceride B is found in Agaricus macrosporus. Based on a literature review very few articles have been published on Agaricoglyceride B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118263D          

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M  END

     RDKit          3D

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   -1.0658    3.9000   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    6.2473   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    9.0469    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    5.0341    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -3.9021   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -7.5019   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -2.8991   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 18 10  1  0  0  0  0
 29 22  1  0  0  0  0
 38 30  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
 11 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 49  1  0  0  0  0
 29 50  1  0  0  0  0
 31 51  1  0  0  0  0
 35 52  1  0  0  0  0
 38 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006235

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1Cl)C(=O)OC([H])(C([H])([H])OC(=O)C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H])C([H])([H])OC(=O)C1=C([H])C(Cl)=C(O[H])C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H15Cl5O9/c25-14-3-10(1-2-19(14)30)24(35)38-13(8-36-22(33)11-4-15(26)20(31)16(27)5-11)9-37-23(34)12-6-17(28)21(32)18(29)7-12/h1-7,13,30-32H,8-9H2

> <INCHI_KEY>
CNPGDWSSEQJRIH-UHFFFAOYSA-N

> <FORMULA>
C24H15Cl5O9

> <MOLECULAR_WEIGHT>
624.63

> <EXACT_MASS>
621.9158706

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
57.14592105985606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
7.756412939999999

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.859167949607943

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.272668374099794

> <JCHEM_PKA_STRONGEST_BASIC>
-6.424170195423305

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
139.94879999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.4490   -1.0294   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -1.8459   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4193   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.0820   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.4754    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.3583    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.5205    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -1.0691    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.5745   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.0970    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -0.5395    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.5338    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.1761    3.2985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -1.0955    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.1112    1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -1.6513   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817   -2.3679   -1.3810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.6531   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.8240    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.8958    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.5893    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    4.2811    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    4.6626   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    6.0007   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    7.0021    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    8.3339    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    6.6084    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    7.8471    1.1200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    5.2583    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -3.2465   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -4.1894   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.4980   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -6.7043   -2.3136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -5.8957   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -7.2477   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -4.9533   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -5.4355   -0.0288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -3.6410   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.1615   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.5080   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.4736    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.0050    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.3744    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.0898    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742   -0.7155    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -2.0888   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    3.9000   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    6.2473   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    9.0469    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    5.0341    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -3.9021   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -7.5019   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -2.8991   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
  5 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  2  0
  2 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 32 34  2  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  2  0
 18 10  1  0
 29 22  1  0
 38 30  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
 11 44  1  0
 15 45  1  0
 18 46  1  0
 23 47  1  0
 24 48  1  0
 26 49  1  0
 29 50  1  0
 31 51  1  0
 35 52  1  0
 38 53  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0       3.449  -1.029  -0.383  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.649  -1.846  -0.885  0.00  0.00           C+0
HETATM    3  O   UNK     0       1.426  -1.419  -1.329  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.036  -0.082  -1.233  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.935   0.475   0.144  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.213  -0.358   1.101  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.137  -0.521   1.066  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.010  -1.069   0.188  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.548  -1.575  -0.858  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.475  -1.097   0.411  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.984  -0.540   1.565  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.338  -0.534   1.830  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -5.976   0.176   3.299  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -6.214  -1.095   0.929  0.00  0.00           C+0
HETATM   15  O   UNK     0      -7.584  -1.111   1.156  0.00  0.00           O+0
HETATM   16  C   UNK     0      -5.699  -1.651  -0.224  0.00  0.00           C+0
HETATM   17 Cl   UNK     0      -6.782  -2.368  -1.381  0.00  0.00          Cl+0
HETATM   18  C   UNK     0      -4.332  -1.653  -0.484  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.513   1.824   0.072  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.334   2.896   0.415  0.00  0.00           C+0
HETATM   21  O   UNK     0       2.491   2.589   0.800  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.886   4.281   0.336  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.351   4.663  -0.071  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.699   6.001  -0.118  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.188   7.002   0.244  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.194   8.334   0.186  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.442   6.608   0.657  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       2.580   7.847   1.120  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       1.788   5.258   0.703  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.054  -3.247  -0.981  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.201  -4.189  -1.531  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.589  -5.498  -1.616  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       1.510  -6.704  -2.314  0.00  0.00          Cl+0
HETATM   34  C   UNK     0       3.830  -5.896  -1.158  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.203  -7.248  -1.259  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.657  -4.953  -0.620  0.00  0.00           C+0
HETATM   37 Cl   UNK     0       6.246  -5.436  -0.029  0.00  0.00          Cl+0
HETATM   38  C   UNK     0       4.272  -3.641  -0.533  0.00  0.00           C+0
HETATM   39  H   UNK     0       0.161   0.162  -1.880  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.874   0.508  -1.781  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.031   0.474   0.523  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.465   0.005   2.160  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.759  -1.374   1.110  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.327  -0.090   2.295  0.00  0.00           H+0
HETATM   45  H   UNK     0      -7.974  -0.716   1.981  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.927  -2.089  -1.388  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.066   3.900  -0.361  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.692   6.247  -0.449  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.467   9.047   0.454  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.794   5.034   1.039  0.00  0.00           H+0
HETATM   51  H   UNK     0       1.216  -3.902  -1.899  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.102  -7.502  -0.921  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.949  -2.899  -0.098  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   30                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   39   40                                             
CONECT    5    4    6   19   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   18                                                  
CONECT   11   10   12   44                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14   45                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   10   46                                                  
CONECT   19    5   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   29                                                  
CONECT   23   22   24   47                                                  
CONECT   24   23   25   48                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   49                                                       
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   22   50                                                  
CONECT   30    2   31   38                                                  
CONECT   31   30   32   51                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34   52                                                       
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   30   53                                                  
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44   11                                                            
CONECT   45   15                                                            
CONECT   46   18                                                            
CONECT   47   23                                                            
CONECT   48   24                                                            
CONECT   49   26                                                            
CONECT   50   29                                                            
CONECT   51   31                                                            
CONECT   52   35                                                            
CONECT   53   38                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    3.4490   -1.0294   -0.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6493   -1.8459   -0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264   -1.4193   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359   -0.0820   -1.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    0.4754    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2125   -0.3583    1.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365   -0.5205    1.0656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -1.0691    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5484   -1.5745   -0.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4748   -1.0970    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9843   -0.5395    1.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379   -0.5338    1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9765    0.1761    3.2985 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2141   -1.0955    0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5838   -1.1112    1.1561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6987   -1.6513   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7817   -2.3679   -1.3810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.3315   -1.6531   -0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5129    1.8240    0.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.8958    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    2.5893    0.7995 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858    4.2811    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3505    4.6626   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6987    6.0007   -0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877    7.0021    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1936    8.3339    0.1855 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417    6.6084    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    7.8471    1.1200 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7882    5.2583    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541   -3.2465   -0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -4.1894   -1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5888   -5.4980   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -6.7043   -2.3136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -5.8957   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   -7.2477   -1.2588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6567   -4.9533   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2460   -5.4355   -0.0288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2719   -3.6410   -0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    0.1615   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    0.5080   -1.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0306    0.4736    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.0050    2.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7589   -1.3744    1.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -0.0898    2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9742   -0.7155    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9269   -2.0888   -1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    3.9000   -0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6917    6.2473   -0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4666    9.0469    0.4536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    5.0341    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163   -3.9021   -1.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1017   -7.5019   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9490   -2.8991   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
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 12 13  1  0
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  5 19  1  0
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 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
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  2 30  1  0
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 31 32  1  0
 32 33  1  0
 32 34  2  0
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 34 36  1  0
 36 37  1  0
 36 38  2  0
 18 10  1  0
 29 22  1  0
 38 30  1  0
  4 39  1  0
  4 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
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 15 45  1  0
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 29 50  1  0
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 35 52  1  0
 38 53  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
1,3-Bis(3,5-dichloro-4-hydroxybenzoyloxy)propan-2-yl 3-chloro-4-hydroxybenzoic acid	Generator

Chemical Formula

C₂₄H₁₅Cl₅O₉

Average Mass

624.6300 Da

Monoisotopic Mass

621.91587 Da

IUPAC Name

2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate

Traditional Name

2-(3-chloro-4-hydroxybenzoyloxy)-3-(3,5-dichloro-4-hydroxybenzoyloxy)propyl 3,5-dichloro-4-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

OC1=C(Cl)C=C(C=C1)C(=O)OC(COC(=O)C1=CC(Cl)=C(O)C(Cl)=C1)COC(=O)C1=CC(Cl)=C(O)C(Cl)=C1

InChI Identifier

InChI=1S/C24H15Cl5O9/c25-14-3-10(1-2-19(14)30)24(35)38-13(8-36-22(33)11-4-15(26)20(31)16(27)5-11)9-37-23(34)12-6-17(28)21(32)18(29)7-12/h1-7,13,30-32H,8-9H2

InChI Key

CNPGDWSSEQJRIH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Agaricus macrosporus	NPAtlas	16506695

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	6.05	ALOGPS
logP	7.76	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	5.27	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	139.95 m³·mol⁻¹	ChemAxon
Polarizability	57.15 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

NPAtlas ID

NPA012287

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12086787

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Agaricoglyceride B (NP0006235)

MOL for NP0006235 (Agaricoglyceride B)

3D MOL for NP0006235 (Agaricoglyceride B)

3D SDF for NP0006235 (Agaricoglyceride B)

3D-SDF for NP0006235 (Agaricoglyceride B)

PDB for NP0006235 (Agaricoglyceride B)

3D PDB for NP0006235 (Agaricoglyceride B)

SMILES for NP0006235 (Agaricoglyceride B)

INCHI for NP0006235 (Agaricoglyceride B)

Structure for NP0006235 (Agaricoglyceride B)

3D Structure for NP0006235 (Agaricoglyceride B)