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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:31:54 UTC

Update Date

2022-03-07 02:56:47 UTC

HMDB ID

HMDB0040918

Secondary Accession Numbers

HMDB40918

Metabolite Identification

Common Name

Corepoxylone

Description

Corepoxylone belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Based on a literature review a small amount of articles have been published on Corepoxylone.

Structure

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


  Mrv0541 05061312142D          

 40 42  0  0  0  0            999 V2000
   19.6450    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9306    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2161    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5016    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7872    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0727    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3582    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6437    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9293    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5622    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2148    2.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2767    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5003    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6905    3.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
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 10  9  1  0  0  0  0
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 40 34  1  0  0  0  0
M  END

HMDB0040918
     RDKit          3D
Corepoxylone
100102  0  0  0  0  0  0  0  0999 V2000
  -11.0882   -3.0018    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37100  1  0
M  END


  Mrv0541 05061312142D          

 40 42  0  0  0  0            999 V2000
   19.6450    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1363    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6905    3.2574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0040918

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H60O5/c1-3-4-5-6-7-8-9-10-14-17-23-31-33(39-31)25-26-34-32(40-34)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)38-35(29)37/h27-28,31-34H,3-26H2,1-2H3

> <INCHI_KEY>
HNFUHWXJCCMXEW-UHFFFAOYSA-N

> <FORMULA>
C35H60O5

> <MOLECULAR_WEIGHT>
560.8479

> <EXACT_MASS>
560.44407503

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
72.81120312416952

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}-8-oxododecyl)-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
8.55

> <JCHEM_LOGP>
10.462177538999999

> <ALOGPS_LOGS>
-7.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.11532223223951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9009299637128483

> <JCHEM_POLAR_SURFACE_AREA>
68.43

> <JCHEM_REFRACTIVITY>
163.13549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.75e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}-8-oxododecyl)-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040918
     RDKit          3D
Corepoxylone
100102  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      36.671   3.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.721   3.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      35.337   4.747   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      34.003   3.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      32.670   4.747   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      31.336   3.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.002   4.747   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      28.669   3.977   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      27.335   4.747   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      26.001   3.977   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.582   3.977   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.249   4.747   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.916   4.747   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.668   4.747   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.085   3.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.250   3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.334   3.977   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.585   3.977   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.918   4.747   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.419   4.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.584   4.747   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.251   4.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.000   4.747   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.252   3.977   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.793   4.747   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.459   3.977   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.159   4.603   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.190   3.459   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.752   3.977   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.917   3.977   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.667   3.977   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.586   4.747   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      19.127   3.977   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.126   4.747   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.913   2.445   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.917   2.437   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -2.769   1.415   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.420   2.125   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      19.897   2.643   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.356   6.080   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   28                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   14                                                       
CONECT   11   12   13                                                       
CONECT   12   11   15                                                       
CONECT   13   11   16                                                       
CONECT   14   10   17                                                       
CONECT   15   12   20                                                       
CONECT   16   13   21                                                       
CONECT   17   14   23                                                       
CONECT   18   19   22                                                       
CONECT   19   18   24                                                       
CONECT   20   15   29                                                       
CONECT   21   16   30                                                       
CONECT   22   18   30                                                       
CONECT   23   17   31                                                       
CONECT   24   19   32                                                       
CONECT   25   26   33                                                       
CONECT   26   25   34                                                       
CONECT   27   28   29                                                       
CONECT   28    2   27   38                                                  
CONECT   29   20   27   35                                                  
CONECT   30   21   22   36                                                  
CONECT   31   23   33   39                                                  
CONECT   32   24   34   40                                                  
CONECT   33   25   31   39                                                  
CONECT   34   26   32   40                                                  
CONECT   35   29   37   38                                                  
CONECT   36   30                                                            
CONECT   37   35                                                            
CONECT   38   28   35                                                       
CONECT   39   31   33                                                       
CONECT   40   32   34                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   84    0
END

COMPND    HMDB0040918
HETATM    1  C1  UNL     1     -11.088  -3.002   1.913  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.614  -2.486   0.613  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.588  -2.062  -0.342  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.782  -0.869   0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.976  -0.923   1.239  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.117   0.239   1.584  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.947   0.601   0.772  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.065   0.914  -0.656  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.745   1.399  -1.275  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.241   2.644  -0.659  1.00  0.00           C  
HETATM   11  C11 UNL     1      -3.991   3.213  -1.199  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.736   2.420  -1.094  1.00  0.00           C  
HETATM   13  C13 UNL     1      -2.705   1.087  -1.763  1.00  0.00           C  
HETATM   14  O1  UNL     1      -2.929   1.054  -3.108  1.00  0.00           O  
HETATM   15  C14 UNL     1      -1.602   0.819  -2.755  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.584   1.886  -2.988  1.00  0.00           C  
HETATM   17  C16 UNL     1       0.482   1.556  -3.975  1.00  0.00           C  
HETATM   18  C17 UNL     1       1.347   0.394  -3.638  1.00  0.00           C  
HETATM   19  O2  UNL     1       0.880  -0.881  -3.452  1.00  0.00           O  
HETATM   20  C18 UNL     1       1.381  -0.271  -2.328  1.00  0.00           C  
HETATM   21  C19 UNL     1       2.730  -0.595  -1.749  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.651  -1.282  -0.429  1.00  0.00           C  
HETATM   23  C21 UNL     1       1.949  -0.560   0.660  1.00  0.00           C  
HETATM   24  C22 UNL     1       2.488   0.772   1.035  1.00  0.00           C  
HETATM   25  C23 UNL     1       3.886   0.780   1.490  1.00  0.00           C  
HETATM   26  O3  UNL     1       4.753   1.045   0.645  1.00  0.00           O  
HETATM   27  C24 UNL     1       4.227   0.486   2.883  1.00  0.00           C  
HETATM   28  C25 UNL     1       5.667   0.594   3.243  1.00  0.00           C  
HETATM   29  C26 UNL     1       6.572  -0.339   2.447  1.00  0.00           C  
HETATM   30  C27 UNL     1       6.220  -1.762   2.626  1.00  0.00           C  
HETATM   31  C28 UNL     1       7.064  -2.719   1.865  1.00  0.00           C  
HETATM   32  C29 UNL     1       7.008  -2.745   0.403  1.00  0.00           C  
HETATM   33  C30 UNL     1       7.284  -1.599  -0.450  1.00  0.00           C  
HETATM   34  C31 UNL     1       8.619  -0.978  -0.401  1.00  0.00           C  
HETATM   35  C32 UNL     1       9.665  -1.331   0.262  1.00  0.00           C  
HETATM   36  C33 UNL     1      10.766  -0.361  -0.031  1.00  0.00           C  
HETATM   37  C34 UNL     1      11.121   0.409   1.241  1.00  0.00           C  
HETATM   38  O4  UNL     1      10.231   0.564  -0.933  1.00  0.00           O  
HETATM   39  C35 UNL     1       8.928   0.252  -1.199  1.00  0.00           C  
HETATM   40  O5  UNL     1       8.103   0.830  -1.946  1.00  0.00           O  
HETATM   41  H1  UNL     1     -11.631  -3.993   2.167  1.00  0.00           H  
HETATM   42  H2  UNL     1     -11.368  -2.335   2.763  1.00  0.00           H  
HETATM   43  H3  UNL     1     -10.020  -3.288   1.909  1.00  0.00           H  
HETATM   44  H4  UNL     1     -12.301  -3.292   0.184  1.00  0.00           H  
HETATM   45  H5  UNL     1     -12.363  -1.656   0.834  1.00  0.00           H  
HETATM   46  H6  UNL     1     -11.028  -1.884  -1.387  1.00  0.00           H  
HETATM   47  H7  UNL     1      -9.833  -2.892  -0.555  1.00  0.00           H  
HETATM   48  H8  UNL     1      -9.208  -0.606  -0.921  1.00  0.00           H  
HETATM   49  H9  UNL     1     -10.582  -0.024   0.112  1.00  0.00           H  
HETATM   50  H10 UNL     1      -9.628  -1.064   2.162  1.00  0.00           H  
HETATM   51  H11 UNL     1      -8.289  -1.824   1.229  1.00  0.00           H  
HETATM   52  H12 UNL     1      -7.722   0.099   2.658  1.00  0.00           H  
HETATM   53  H13 UNL     1      -8.794   1.157   1.757  1.00  0.00           H  
HETATM   54  H14 UNL     1      -6.383   1.392   1.355  1.00  0.00           H  
HETATM   55  H15 UNL     1      -6.211  -0.287   0.889  1.00  0.00           H  
HETATM   56  H16 UNL     1      -7.851   1.578  -0.956  1.00  0.00           H  
HETATM   57  H17 UNL     1      -7.211  -0.067  -1.232  1.00  0.00           H  
HETATM   58  H18 UNL     1      -5.083   0.552  -1.359  1.00  0.00           H  
HETATM   59  H19 UNL     1      -6.041   1.658  -2.337  1.00  0.00           H  
HETATM   60  H20 UNL     1      -6.046   3.428  -0.820  1.00  0.00           H  
HETATM   61  H21 UNL     1      -5.111   2.579   0.451  1.00  0.00           H  
HETATM   62  H22 UNL     1      -3.765   4.201  -0.677  1.00  0.00           H  
HETATM   63  H23 UNL     1      -4.081   3.521  -2.278  1.00  0.00           H  
HETATM   64  H24 UNL     1      -2.456   2.243  -0.006  1.00  0.00           H  
HETATM   65  H25 UNL     1      -1.915   3.094  -1.490  1.00  0.00           H  
HETATM   66  H26 UNL     1      -2.850   0.219  -1.085  1.00  0.00           H  
HETATM   67  H27 UNL     1      -1.290  -0.204  -2.925  1.00  0.00           H  
HETATM   68  H28 UNL     1      -0.174   2.157  -1.985  1.00  0.00           H  
HETATM   69  H29 UNL     1      -1.053   2.849  -3.346  1.00  0.00           H  
HETATM   70  H30 UNL     1       0.031   1.378  -4.998  1.00  0.00           H  
HETATM   71  H31 UNL     1       1.152   2.449  -4.154  1.00  0.00           H  
HETATM   72  H32 UNL     1       2.345   0.439  -4.178  1.00  0.00           H  
HETATM   73  H33 UNL     1       0.626  -0.031  -1.540  1.00  0.00           H  
HETATM   74  H34 UNL     1       3.270   0.395  -1.669  1.00  0.00           H  
HETATM   75  H35 UNL     1       3.297  -1.248  -2.451  1.00  0.00           H  
HETATM   76  H36 UNL     1       3.673  -1.637  -0.103  1.00  0.00           H  
HETATM   77  H37 UNL     1       2.094  -2.254  -0.575  1.00  0.00           H  
HETATM   78  H38 UNL     1       2.018  -1.208   1.572  1.00  0.00           H  
HETATM   79  H39 UNL     1       0.878  -0.447   0.395  1.00  0.00           H  
HETATM   80  H40 UNL     1       1.870   1.165   1.872  1.00  0.00           H  
HETATM   81  H41 UNL     1       2.340   1.499   0.204  1.00  0.00           H  
HETATM   82  H42 UNL     1       3.625   1.194   3.515  1.00  0.00           H  
HETATM   83  H43 UNL     1       3.847  -0.548   3.128  1.00  0.00           H  
HETATM   84  H44 UNL     1       5.815   0.408   4.320  1.00  0.00           H  
HETATM   85  H45 UNL     1       6.008   1.635   3.003  1.00  0.00           H  
HETATM   86  H46 UNL     1       6.607  -0.005   1.425  1.00  0.00           H  
HETATM   87  H47 UNL     1       7.592  -0.191   2.944  1.00  0.00           H  
HETATM   88  H48 UNL     1       5.130  -1.950   2.412  1.00  0.00           H  
HETATM   89  H49 UNL     1       6.331  -2.058   3.719  1.00  0.00           H  
HETATM   90  H50 UNL     1       6.841  -3.790   2.227  1.00  0.00           H  
HETATM   91  H51 UNL     1       8.126  -2.552   2.222  1.00  0.00           H  
HETATM   92  H52 UNL     1       7.700  -3.614   0.057  1.00  0.00           H  
HETATM   93  H53 UNL     1       5.991  -3.191   0.055  1.00  0.00           H  
HETATM   94  H54 UNL     1       6.478  -0.817  -0.541  1.00  0.00           H  
HETATM   95  H55 UNL     1       7.236  -1.987  -1.571  1.00  0.00           H  
HETATM   96  H56 UNL     1       9.826  -2.184   0.926  1.00  0.00           H  
HETATM   97  H57 UNL     1      11.642  -0.873  -0.457  1.00  0.00           H  
HETATM   98  H58 UNL     1      10.426   1.273   1.328  1.00  0.00           H  
HETATM   99  H59 UNL     1      11.021  -0.225   2.128  1.00  0.00           H  
HETATM  100  H60 UNL     1      12.139   0.834   1.105  1.00  0.00           H  
CONECT    1    2   41   42   43
CONECT    2    3   44   45
CONECT    3    4   46   47
CONECT    4    5   48   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8   54   55
CONECT    8    9   56   57
CONECT    9   10   58   59
CONECT   10   11   60   61
CONECT   11   12   62   63
CONECT   12   13   64   65
CONECT   13   14   15   66
CONECT   14   15
CONECT   15   16   67
CONECT   16   17   68   69
CONECT   17   18   70   71
CONECT   18   19   20   72
CONECT   19   20
CONECT   20   21   73
CONECT   21   22   74   75
CONECT   22   23   76   77
CONECT   23   24   78   79
CONECT   24   25   80   81
CONECT   25   26   26   27
CONECT   27   28   82   83
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   35   39
CONECT   35   36   96
CONECT   36   37   38   97
CONECT   37   98   99  100
CONECT   38   39
CONECT   39   40   40
END

HMDB0040918
     RDKit          3D
Corepoxylone
100102  0  0  0  0  0  0  0  0999 V2000
  -11.0882   -3.0018    1.9129 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6142   -2.4862    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5883   -2.0624   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7822   -0.8692    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9755   -0.9228    1.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1171    0.2386    1.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9466    0.6014    0.7716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0646    0.9144   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    1.3993   -1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2407    2.6436   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9907    3.2132   -1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7355    2.4202   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7047    1.0870   -1.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9288    1.0542   -3.1085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022    0.8185   -2.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.8865   -2.9876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    1.5560   -3.9747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    0.3943   -3.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8796   -0.8811   -3.4521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.2707   -2.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7296   -0.5952   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6511   -1.2825   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9492   -0.5600    0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    0.7723    1.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    0.7796    1.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.0452    0.6449 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2265    0.4857    2.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6675    0.5945    3.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5723   -0.3389    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2202   -1.7616    2.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0645   -2.7186    1.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081   -2.7448    0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2841   -1.5994   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6193   -0.9784   -0.4011 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648   -1.3309    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7660   -0.3606   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1212    0.4092    1.2408 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    0.5643   -0.9329 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9283    0.2519   -1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1030    0.8300   -1.9455 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6312   -3.9934    2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3677   -2.3355    2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0201   -3.2878    1.9094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3010   -3.2920    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3631   -1.6564    0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0282   -1.8835   -1.3866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333   -2.8922   -0.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2083   -0.6061   -0.9213 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5819   -0.0243    0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6276   -1.0643    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2891   -1.8243    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7224    0.0990    2.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7942    1.1570    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3829    1.3921    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2106   -0.2871    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    1.5784   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2111   -0.0674   -1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825    0.5523   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0415    1.6577   -2.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0458    3.4285   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106    2.5787    0.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    4.2010   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0814    3.5210   -2.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557    2.2429   -0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149    3.0941   -1.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    0.2187   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2900   -0.2039   -2.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737    2.1566   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531    2.8492   -3.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314    1.3775   -4.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519    2.4489   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3447    0.4393   -4.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -0.0306   -1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703    0.3949   -1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968   -1.2477   -2.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -1.6369   -0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0937   -2.2542   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0176   -1.2075    1.5718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.4474    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8702    1.1653    1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400    1.4988    0.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.1942    3.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467   -0.5483    3.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    0.4085    4.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0078    1.6352    3.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6067   -0.0053    1.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5920   -0.1907    2.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1298   -1.9497    2.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305   -2.0576    3.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8406   -3.7899    2.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -2.5523    2.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   -3.6144    0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -3.1906    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -0.8173   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364   -1.9868   -1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8262   -2.1844    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6423   -0.8730   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4256    1.2728    1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208   -0.2250    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1388    0.8338    1.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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 37100  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₅H₆₀O₅

Average Molecular Weight

560.8479

Monoisotopic Molecular Weight

560.44407503

IUPAC Name

3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}-8-oxododecyl)-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-(12-{3-[2-(3-dodecyloxiran-2-yl)ethyl]oxiran-2-yl}-8-oxododecyl)-5-methyl-5H-furan-2-one

CAS Registry Number

154272-51-2

SMILES

CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H60O5/c1-3-4-5-6-7-8-9-10-14-17-23-31-33(39-31)25-26-34-32(40-34)24-19-18-22-30(36)21-16-13-11-12-15-20-29-27-28(2)38-35(29)37/h27-28,31-34H,3-26H2,1-2H3

InChI Key

HNFUHWXJCCMXEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
2-furanone
Dihydrofuran
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Ketone
Lactone
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0040918)
Cell membrane (HMDB: HMDB0040918)

Biofluid or Excreta

Urine (HMDB: HMDB0040918)

Cellular substructure

Membrane (HMDB: HMDB0040918)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040918)

Source

Endogenous

Endogenous (HMDB: HMDB0040918)

Plant

Plant (HMDB: HMDB0040918)

Animal

Animal (HMDB: HMDB0040918)

Exogenous

Food

Food (HMDB: HMDB0040918)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0040918)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0040918)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0040918)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040918)

Nutrient

Nutrient (HMDB: HMDB0040918)

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	1.8e-06 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.8e-05 g/L	ALOGPS
logP	8.55	ALOGPS
logP	10.46	ChemAxon
logS	-7.5	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.43 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	163.14 m³·mol⁻¹	ChemAxon
Polarizability	72.81 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]+	240.0	31661259
DarkChem	[M-H]-	236.19	31661259
DeepCCS	[M+H]+	246.704	30932474
DeepCCS	[M-H]-	243.825	30932474
DeepCCS	[M-2H]-	278.762	30932474
DeepCCS	[M+Na]+	255.046	30932474
AllCCS	[M+H]+	260.8	32859911
AllCCS	[M+H-H2O]+	259.5	32859911
AllCCS	[M+NH4]+	262.0	32859911
AllCCS	[M+Na]+	262.3	32859911
AllCCS	[M-H]-	237.5	32859911
AllCCS	[M+Na-2H]-	242.4	32859911
AllCCS	[M+HCOO]-	247.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Corepoxylone	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O	4979.5	Standard polar	33892256
Corepoxylone	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O	4026.7	Standard non polar	33892256
Corepoxylone	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=O)CCCCCCCC1=CC(C)OC1=O	4442.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Corepoxylone,1TMS,isomer #1	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4334.4	Semi standard non polar	33892256
Corepoxylone,1TMS,isomer #1	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4274.5	Standard non polar	33892256
Corepoxylone,1TMS,isomer #2	CCCCCCCCCCCCC1OC1CCC1OC1CCCC=C(CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4322.9	Semi standard non polar	33892256
Corepoxylone,1TMS,isomer #2	CCCCCCCCCCCCC1OC1CCC1OC1CCCC=C(CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C	4278.4	Standard non polar	33892256
Corepoxylone,1TBDMS,isomer #1	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4564.3	Semi standard non polar	33892256
Corepoxylone,1TBDMS,isomer #1	CCCCCCCCCCCCC1OC1CCC1OC1CCCCC(=CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4447.7	Standard non polar	33892256
Corepoxylone,1TBDMS,isomer #2	CCCCCCCCCCCCC1OC1CCC1OC1CCCC=C(CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4561.3	Semi standard non polar	33892256
Corepoxylone,1TBDMS,isomer #2	CCCCCCCCCCCCC1OC1CCC1OC1CCCC=C(CCCCCCCC1=CC(C)OC1=O)O[Si](C)(C)C(C)(C)C	4450.9	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Corepoxylone GC-MS (Non-derivatized) - 70eV, Positive	splash10-014j-1779300000-9cded2172bcbe8f1ac13	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 - Corepoxylone 10V, Positive-QTOF	splash10-03di-0121190000-5b86937a1229d48daa6a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 20V, Positive-QTOF	splash10-0006-2693250000-67012056f41c8ee7011e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 40V, Positive-QTOF	splash10-000l-5861910000-328c346f02dbe8be34cb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 10V, Negative-QTOF	splash10-0a4i-0121090000-1b53e95d91051c1fd6ce	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 20V, Negative-QTOF	splash10-0aou-2244190000-f255b7319c88f77fe3fb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 40V, Negative-QTOF	splash10-01ox-5693120000-6f8b74b43dafbf255454	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 10V, Negative-QTOF	splash10-0a4i-0000090000-70ffa8c424a918ee57bd	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 20V, Negative-QTOF	splash10-0a4i-2011190000-0258fc282eb6803587ec	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 40V, Negative-QTOF	splash10-00xr-2255790000-c459a1c8c6031515f986	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 10V, Positive-QTOF	splash10-0006-0000090000-3d8ce6d4e5d1dfef43c1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 20V, Positive-QTOF	splash10-01po-0000090000-ecfd8032071db375980a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Corepoxylone 40V, Positive-QTOF	splash10-000x-9001000000-76305b5daa66b30bb104	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB020757

KNApSAcK ID

C00052982

Chemspider ID

35015049

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73826182

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1887721

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 Corepoxylone (HMDB0040918)

MOL for HMDB0040918 (Corepoxylone)

3D MOL for HMDB0040918 (Corepoxylone)

3D SDF for HMDB0040918 (Corepoxylone)

3D-SDF for HMDB0040918 (Corepoxylone)

PDB for HMDB0040918 (Corepoxylone)

3D PDB for HMDB0040918 (Corepoxylone)

SMILES for HMDB0040918 (Corepoxylone)

INCHI for HMDB0040918 (Corepoxylone)

Structure for HMDB0040918 (Corepoxylone)

3D Structure for HMDB0040918 (Corepoxylone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra