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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:41:59 UTC

Update Date

2022-03-07 02:55:45 UTC

HMDB ID

HMDB0038387

Secondary Accession Numbers

HMDB38387

Metabolite Identification

Common Name

33-Deoxy-33-hydroperoxyfurohyperforin

Description

33-Deoxy-33-hydroperoxyfurohyperforin belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. Based on a literature review a small amount of articles have been published on 33-Deoxy-33-hydroperoxyfurohyperforin.

Structure

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


  Mrv0541 02241211232D          

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M  END

HMDB0038387
     RDKit          3D
33-Deoxy-33-hydroperoxyfurohyperforin
 93 95  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241211232D          

 41 43  0  0  0  0            999 V2000
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    2.6964    0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5540   -2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2420   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2664   -2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -2.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -3.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789   -3.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4939   -4.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4939    0.2997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038387

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3

> <INCHI_KEY>
CSWYLIDLQDJVCQ-UHFFFAOYSA-N

> <FORMULA>
C35H52O6

> <MOLECULAR_WEIGHT>
568.7838

> <EXACT_MASS>
568.376389396

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.02837027633825

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

> <ALOGPS_LOGP>
5.89

> <JCHEM_LOGP>
8.606659595666667

> <ALOGPS_LOGS>
-5.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.098484750888588

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.707302112220477

> <JCHEM_PKA_STRONGEST_BASIC>
-4.239026048397208

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
166.87020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038387
     RDKit          3D
33-Deoxy-33-hydroperoxyfurohyperforin
 93 95  0  0  0  0  0  0  0  0999 V2000
    5.1593   -2.7986   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -1.5629   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.3401   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2647    0.3345    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4369    3.4172    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.298   2.664   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.298   1.124   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.034   0.354   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.364   1.124   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.364   2.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.034   3.432   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.763   3.142   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.672   1.894   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.763   0.644   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.699   3.432   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.034   4.972   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.364   5.742   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.364   7.282   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.699   8.052   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.034   8.052   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.212   1.894   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.982   0.559   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.982   3.229   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.752   1.894   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       1.034  -1.186   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.699   0.354   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.033   1.124   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.699  -1.186   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.368   0.354   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.033   2.664   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.298  -3.034   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.364  -3.034   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.034  -3.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.034  -5.344   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.452  -5.742   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.452  -7.282   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.787  -8.052   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.883  -8.052   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.699  -3.804   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.364  -4.576   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.699  -5.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.187  -5.742   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.187  -7.282   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.853  -8.052   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.522  -8.052   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.522   0.559   0.000  0.00  0.00           O+0
CONECT    1    2    6    7                                                  
CONECT    2    1    3    9   26                                             
CONECT    3    2    4   20                                                  
CONECT    4    3    5   21   27                                             
CONECT    5    4    6   10                                                  
CONECT    6    1    5   11                                                  
CONECT    7    1    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    2    8                                                       
CONECT   10    5                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16    8   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   41                                                       
CONECT   20    3                                                            
CONECT   21    4   22   23                                                  
CONECT   22   21   24   25                                                  
CONECT   23   21                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    2   28                                                       
CONECT   27    4   28   34   35                                             
CONECT   28   26   27   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   27   36                                                       
CONECT   35   27                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   19                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0038387
HETATM    1  C1  UNL     1       5.159  -2.799  -0.774  1.00  0.00           C  
HETATM    2  C2  UNL     1       5.685  -1.563  -0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.172  -1.340  -0.313  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.951  -0.688   0.531  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.474  -0.830   0.746  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.743   0.345   0.165  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.265   0.335   0.229  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.873   0.267   1.713  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.653   1.632  -0.219  1.00  0.00           C  
HETATM   10  C10 UNL     1       1.081   2.922   0.274  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.437   3.417   0.095  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.141   3.895   1.107  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.547   4.398   0.876  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.629   3.975   2.498  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.878   1.579   0.103  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.518   0.521  -0.722  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.530   1.091  -1.700  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.840   0.543  -1.264  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.940   1.579  -1.200  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.147   2.070  -2.633  1.00  0.00           C  
HETATM   21  C21 UNL     1      -4.547   2.754  -0.364  1.00  0.00           C  
HETATM   22  O1  UNL     1      -6.124   0.990  -0.758  1.00  0.00           O  
HETATM   23  O2  UNL     1      -7.087   1.863  -0.695  1.00  0.00           O  
HETATM   24  O3  UNL     1      -3.582  -0.049  -0.004  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.273  -0.514   0.025  1.00  0.00           C  
HETATM   26  C23 UNL     1      -1.604  -1.542   0.502  1.00  0.00           C  
HETATM   27  C24 UNL     1      -2.395  -2.582   1.247  1.00  0.00           C  
HETATM   28  C25 UNL     1      -3.821  -2.270   1.312  1.00  0.00           C  
HETATM   29  C26 UNL     1      -4.404  -2.108   2.492  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.609  -2.242   3.767  1.00  0.00           C  
HETATM   31  C28 UNL     1      -5.856  -1.789   2.576  1.00  0.00           C  
HETATM   32  C29 UNL     1      -0.147  -1.706   0.337  1.00  0.00           C  
HETATM   33  O4  UNL     1       0.316  -2.654   1.007  1.00  0.00           O  
HETATM   34  C30 UNL     1       0.661  -0.821  -0.539  1.00  0.00           C  
HETATM   35  C31 UNL     1       1.491  -1.493  -1.546  1.00  0.00           C  
HETATM   36  O5  UNL     1       2.584  -1.077  -1.880  1.00  0.00           O  
HETATM   37  C32 UNL     1       1.144  -2.723  -2.286  1.00  0.00           C  
HETATM   38  C33 UNL     1       0.930  -3.974  -1.556  1.00  0.00           C  
HETATM   39  C34 UNL     1       2.127  -2.952  -3.407  1.00  0.00           C  
HETATM   40  C35 UNL     1      -0.423  -0.169  -1.411  1.00  0.00           C  
HETATM   41  O6  UNL     1      -0.391  -0.211  -2.610  1.00  0.00           O  
HETATM   42  H1  UNL     1       4.359  -3.296  -0.223  1.00  0.00           H  
HETATM   43  H2  UNL     1       5.987  -3.564  -0.867  1.00  0.00           H  
HETATM   44  H3  UNL     1       4.904  -2.535  -1.825  1.00  0.00           H  
HETATM   45  H4  UNL     1       7.320  -1.252  -1.420  1.00  0.00           H  
HETATM   46  H5  UNL     1       7.529  -0.477   0.245  1.00  0.00           H  
HETATM   47  H6  UNL     1       7.657  -2.303  -0.022  1.00  0.00           H  
HETATM   48  H7  UNL     1       5.430   0.174   0.950  1.00  0.00           H  
HETATM   49  H8  UNL     1       3.307  -0.787   1.888  1.00  0.00           H  
HETATM   50  H9  UNL     1       3.187  -1.820   0.486  1.00  0.00           H  
HETATM   51  H10 UNL     1       3.137   1.207   0.856  1.00  0.00           H  
HETATM   52  H11 UNL     1       3.222   0.642  -0.776  1.00  0.00           H  
HETATM   53  H12 UNL     1      -0.166  -0.086   1.853  1.00  0.00           H  
HETATM   54  H13 UNL     1       1.060   1.287   2.109  1.00  0.00           H  
HETATM   55  H14 UNL     1       1.489  -0.399   2.312  1.00  0.00           H  
HETATM   56  H15 UNL     1       0.633   1.682  -1.356  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.776   3.147   1.337  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.438   3.703  -0.277  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.894   3.401  -0.883  1.00  0.00           H  
HETATM   60  H19 UNL     1       5.149   4.168   1.797  1.00  0.00           H  
HETATM   61  H20 UNL     1       5.019   3.909   0.016  1.00  0.00           H  
HETATM   62  H21 UNL     1       4.522   5.504   0.817  1.00  0.00           H  
HETATM   63  H22 UNL     1       2.500   2.989   2.980  1.00  0.00           H  
HETATM   64  H23 UNL     1       1.640   4.501   2.568  1.00  0.00           H  
HETATM   65  H24 UNL     1       3.298   4.615   3.140  1.00  0.00           H  
HETATM   66  H25 UNL     1      -1.250   2.567  -0.255  1.00  0.00           H  
HETATM   67  H26 UNL     1      -1.069   1.527   1.159  1.00  0.00           H  
HETATM   68  H27 UNL     1      -2.501   2.196  -1.579  1.00  0.00           H  
HETATM   69  H28 UNL     1      -2.282   0.790  -2.750  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.125  -0.295  -1.936  1.00  0.00           H  
HETATM   71  H30 UNL     1      -5.418   1.203  -3.262  1.00  0.00           H  
HETATM   72  H31 UNL     1      -5.880   2.886  -2.681  1.00  0.00           H  
HETATM   73  H32 UNL     1      -4.158   2.437  -2.968  1.00  0.00           H  
HETATM   74  H33 UNL     1      -5.502   3.288  -0.089  1.00  0.00           H  
HETATM   75  H34 UNL     1      -3.992   3.469  -1.000  1.00  0.00           H  
HETATM   76  H35 UNL     1      -3.983   2.461   0.542  1.00  0.00           H  
HETATM   77  H36 UNL     1      -7.553   1.902  -1.584  1.00  0.00           H  
HETATM   78  H37 UNL     1      -1.958  -2.703   2.253  1.00  0.00           H  
HETATM   79  H38 UNL     1      -2.176  -3.541   0.703  1.00  0.00           H  
HETATM   80  H39 UNL     1      -4.429  -2.168   0.427  1.00  0.00           H  
HETATM   81  H40 UNL     1      -2.806  -1.471   3.721  1.00  0.00           H  
HETATM   82  H41 UNL     1      -3.198  -3.274   3.810  1.00  0.00           H  
HETATM   83  H42 UNL     1      -4.254  -1.997   4.609  1.00  0.00           H  
HETATM   84  H43 UNL     1      -6.341  -2.459   3.336  1.00  0.00           H  
HETATM   85  H44 UNL     1      -5.994  -0.742   2.916  1.00  0.00           H  
HETATM   86  H45 UNL     1      -6.378  -1.985   1.626  1.00  0.00           H  
HETATM   87  H46 UNL     1       0.170  -2.465  -2.815  1.00  0.00           H  
HETATM   88  H47 UNL     1      -0.134  -4.104  -1.262  1.00  0.00           H  
HETATM   89  H48 UNL     1       1.660  -4.224  -0.769  1.00  0.00           H  
HETATM   90  H49 UNL     1       1.075  -4.834  -2.289  1.00  0.00           H  
HETATM   91  H50 UNL     1       2.564  -1.977  -3.774  1.00  0.00           H  
HETATM   92  H51 UNL     1       3.009  -3.549  -3.076  1.00  0.00           H  
HETATM   93  H52 UNL     1       1.668  -3.430  -4.294  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    4
CONECT    3   45   46   47
CONECT    4    5   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8    9   34
CONECT    8   53   54   55
CONECT    9   10   15   56
CONECT   10   11   57   58
CONECT   11   12   12   59
CONECT   12   13   14
CONECT   13   60   61   62
CONECT   14   63   64   65
CONECT   15   16   66   67
CONECT   16   17   25   40
CONECT   17   18   68   69
CONECT   18   19   24   70
CONECT   19   20   21   22
CONECT   20   71   72   73
CONECT   21   74   75   76
CONECT   22   23
CONECT   23   77
CONECT   24   25
CONECT   25   26   26
CONECT   26   27   32
CONECT   27   28   78   79
CONECT   28   29   29   80
CONECT   29   30   31
CONECT   30   81   82   83
CONECT   31   84   85   86
CONECT   32   33   33   34
CONECT   34   35   40
CONECT   35   36   36   37
CONECT   37   38   39   87
CONECT   38   88   89   90
CONECT   39   91   92   93
CONECT   40   41   41
END

HMDB0038387
     RDKit          3D
33-Deoxy-33-hydroperoxyfurohyperforin
 93 95  0  0  0  0  0  0  0  0999 V2000
    5.1593   -2.7986   -0.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6852   -1.5629   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1722   -1.3401   -0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507   -0.6879    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739   -0.8301    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7435    0.3451    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    0.3345    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.2671    1.7126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6534    1.6317   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0809    2.9223    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    3.4172    0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    3.8947    1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    4.3980    0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    3.9751    2.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8782    1.5789    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    0.5212   -0.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    1.0905   -1.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8398    0.5432   -1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403    1.5794   -1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1469    2.0702   -2.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5472    2.7539   -0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243    0.9896   -0.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0869    1.8626   -0.6955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820   -0.0487   -0.0038 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726   -0.5136    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -1.5423    0.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -2.5823    1.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8214   -2.2702    1.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037   -2.1076    2.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -2.2417    3.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -1.7894    2.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1474   -1.7056    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3161   -2.6545    1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6610   -0.8211   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913   -1.4927   -1.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5841   -1.0766   -1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -2.7232   -2.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9296   -3.9739   -1.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1274   -2.9515   -3.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.1687   -1.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912   -0.2112   -2.6104 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591   -3.2960   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9867   -3.5640   -0.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9036   -2.5353   -1.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198   -1.2522   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5293   -0.4769    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6567   -2.3029   -0.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4301    0.1736    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074   -0.7871    1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871   -1.8197    0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1367    1.2070    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2222    0.6420   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664   -0.0864    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    1.2866    2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4887   -0.3989    2.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.6823   -1.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760    3.1466    1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4381    3.7032   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935    3.4009   -0.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1490    4.1675    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194    3.9091    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    5.5040    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    2.9895    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    4.5009    2.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    4.6152    3.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    2.5668   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0685    1.5269    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008    2.1961   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    0.7905   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1249   -0.2947   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4184    1.2025   -3.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8804    2.8858   -2.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    2.4370   -2.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5024    3.2877   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    3.4686   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9834    2.4605    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5525    1.9022   -1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.7027    2.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -3.5406    0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4292   -2.1678    0.4269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056   -1.4708    3.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1979   -3.2736    3.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2541   -1.9969    4.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3411   -2.4586    3.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9944   -0.7422    2.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3780   -1.9847    1.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1700   -2.4649   -2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1343   -4.1037   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595   -4.2236   -0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0750   -4.8340   -2.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5640   -1.9765   -3.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -3.5490   -3.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -3.4300   -4.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
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  6  7  1  0
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  7  9  1  0
  9 10  1  0
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 39 93  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
33-Hydroperoxyfurohyperforin	HMDB

Chemical Formula

C₃₅H₅₂O₆

Average Molecular Weight

568.7838

Monoisotopic Molecular Weight

568.376389396

IUPAC Name

3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

Traditional Name

3-(2-hydroperoxypropan-2-yl)-9-methyl-6,10-bis(3-methylbut-2-en-1-yl)-9-(4-methylpent-3-en-1-yl)-8-(2-methylpropanoyl)-4-oxatricyclo[6.3.1.0¹,⁵]dodec-5-ene-7,12-dione

CAS Registry Number

Not Available

SMILES

CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO

InChI Identifier

InChI=1S/C35H52O6/c1-21(2)13-12-18-33(11)25(16-14-22(3)4)19-34-20-27(32(9,10)41-39)40-30(34)26(17-15-23(5)6)29(37)35(33,31(34)38)28(36)24(7)8/h13-15,24-25,27,39H,12,16-20H2,1-11H3

InChI Key

CSWYLIDLQDJVCQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Tetrahydrofuran
Vinylogous ester
Hydroperoxide
Ketone
Oxacycle
Organoheterocyclic compound
Peroxol
Alkyl hydroperoxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Organic oxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038387)

Source

Endogenous

Endogenous (HMDB: HMDB0038387)

Plant

Plant (HMDB: HMDB0038387)

Animal

Animal (HMDB: HMDB0038387)

Exogenous

Food

Food (HMDB: HMDB0038387)

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Exogenous (HMDB: HMDB0038387)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038387)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038387)

Lipid metabolism pathway (HMDB: HMDB0038387)

Cellular process

Cell signaling (HMDB: HMDB0038387)

Biochemical process

Lipid transport (HMDB: HMDB0038387)

Role

Biological role

Energy source (HMDB: HMDB0038387)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0038387)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00081 g/L	ALOGPS
logP	5.89	ALOGPS
logP	8.61	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	11.71	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	166.87 m³·mol⁻¹	ChemAxon
Polarizability	66.03 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	236.228	31661259
DarkChem	[M-H]-	227.857	31661259
DeepCCS	[M-2H]-	267.199	30932474
DeepCCS	[M+Na]+	242.622	30932474
AllCCS	[M+H]+	235.3	32859911
AllCCS	[M+H-H2O]+	234.1	32859911
AllCCS	[M+NH4]+	236.5	32859911
AllCCS	[M+Na]+	236.8	32859911
AllCCS	[M-H]-	247.1	32859911
AllCCS	[M+Na-2H]-	250.1	32859911
AllCCS	[M+HCOO]-	253.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	8.87 minutes	32390414
Predicted by Siyang on May 30, 2022	25.7898 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.23 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	50.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	4304.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	359.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	283.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	169.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	155.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1037.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	931.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	97.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1780.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	811.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1424.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	637.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	559.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	114.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	352.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
33-Deoxy-33-hydroperoxyfurohyperforin	CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO	4427.1	Standard polar	33892256
33-Deoxy-33-hydroperoxyfurohyperforin	CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO	3351.7	Standard non polar	33892256
33-Deoxy-33-hydroperoxyfurohyperforin	CC(C)C(=O)C12C(=O)C(CC=C(C)C)=C3OC(CC3(CC(CC=C(C)C)C1(C)CCC=C(C)C)C2=O)C(C)(C)OO	3360.6	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
33-Deoxy-33-hydroperoxyfurohyperforin,1TMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(O[Si](C)(C)C)=C(C)C)C3=O	3592.3	Semi standard non polar	33892256
33-Deoxy-33-hydroperoxyfurohyperforin,1TMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(O[Si](C)(C)C)=C(C)C)C3=O	3632.4	Standard non polar	33892256
33-Deoxy-33-hydroperoxyfurohyperforin,1TBDMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C3=O	3837.9	Semi standard non polar	33892256
33-Deoxy-33-hydroperoxyfurohyperforin,1TBDMS,isomer #1	CC(C)=CCCC1(C)C(CC=C(C)C)CC23CC(C(C)(C)OO)OC2=C(CC=C(C)C)C(=O)C1(C(O[Si](C)(C)C(C)(C)C)=C(C)C)C3=O	3849.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-9000340000-1825426fda596d46f62a	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 10V, Positive-QTOF	splash10-0fvi-1000290000-55739e87bbec3da3634c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 20V, Positive-QTOF	splash10-03mi-2100590000-bf6745b6372243b1150c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 40V, Positive-QTOF	splash10-02ml-5000900000-a0b7a644e3189951a67c	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 10V, Negative-QTOF	splash10-014i-0000190000-daf22922f1bf42d32ae6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 20V, Negative-QTOF	splash10-01dj-3000960000-67da363c3c5eef245c67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 40V, Negative-QTOF	splash10-02ft-6004910000-0807b6209146627c742c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 10V, Negative-QTOF	splash10-00lr-0000090000-2864fec188627d6db6ca	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 20V, Negative-QTOF	splash10-014i-1000090000-101de4c5691e13e40ec5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 40V, Negative-QTOF	splash10-0pvj-6000910000-2d60b165a4230ded05ab	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 10V, Positive-QTOF	splash10-016r-0000890000-6fa1227b27c29696dc31	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 20V, Positive-QTOF	splash10-016r-2000890000-a0a111515cbabdbb4275	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 33-Deoxy-33-hydroperoxyfurohyperforin 40V, Positive-QTOF	splash10-0006-9000110000-914676f671b1df2d82a6	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017738

KNApSAcK ID

Not Available

Chemspider ID

35014561

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85219724

PDB ID

Not Available

ChEBI ID

176807

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 33-Deoxy-33-hydroperoxyfurohyperforin (HMDB0038387)

MOL for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

3D MOL for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

3D SDF for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

3D-SDF for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

PDB for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

3D PDB for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

SMILES for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

INCHI for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

Structure for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

3D Structure for HMDB0038387 (33-Deoxy-33-hydroperoxyfurohyperforin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra