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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:04:25 UTC

Update Date

2021-09-26 22:54:51 UTC

HMDB ID

HMDB0246031

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone

Description

3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone belongs to the class of organic compounds known as cyclitols and derivatives. Cyclitols and derivatives are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom. Based on a literature review very few articles have been published on 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0246031
     RDKit          3D
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0998    3.0439    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.0695   -0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.9025    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.7320    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.3548    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.2427    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.5797    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -1.5533   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.4808    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -2.2361   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.2337   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.1489   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.3367   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.2594    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.2853   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.1671   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    0.2438   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.0740   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.5522    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309112101042D          

 21 22  0  0  0  0            999 V2000
   -1.6988   -4.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6988   -3.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1427   -1.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3305   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318   -0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2037    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    1.1523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1155    0.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4133   -2.9946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
  2 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246031

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(=O)CCC(C)(O)C1(O)C1(C)OC1CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3

> <INCHI_KEY>
UOXVFQCRPDLSFN-UHFFFAOYSA-N

> <FORMULA>
C16H26O5

> <MOLECULAR_WEIGHT>
298.379

> <EXACT_MASS>
298.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23715158287867

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1463106669999992

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.374600464594906

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.58761699962951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3785157078441976

> <JCHEM_POLAR_SURFACE_AREA>
79.29

> <JCHEM_REFRACTIVITY>
78.6679

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ovalicin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246031
     RDKit          3D
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0998    3.0439    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.0695   -0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.9025    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.7320    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.3548    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.2427    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.5797    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -1.5533   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.4808    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -2.2361   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.2337   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.1489   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.3367   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.2594    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.2853   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.1671   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    0.2438   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.0740   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.5522    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.8398    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.4556    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    3.4011    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5901    2.1499    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 11  3  1  0
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  6 26  1  0
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 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      -3.171  -7.900   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.171  -6.360   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.837  -5.590   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.837  -4.050   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.504  -3.280   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.266  -1.946   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.036  -3.280   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.617  -0.685   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.150  -0.685   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.246  -0.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.380   1.500   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.776   2.151   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.881   2.383   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.277   1.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.411   0.198   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.949   0.279   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.338  -1.031   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -1.508  -0.917   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.903  -0.266   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.239  -1.774   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.505  -5.590   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   21                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    7    8    9                                             
CONECT    7    6    5                                                       
CONECT    8    6                                                            
CONECT    9    6   10   15   20                                             
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14    9   16   17                                             
CONECT   16   15                                                            
CONECT   17   15                                                            
CONECT   18   10   19                                                       
CONECT   19   18                                                            
CONECT   20    9                                                            
CONECT   21    2                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0246031
HETATM    1  C1  UNL     1      -1.100   3.044   0.101  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.922   2.070  -0.389  1.00  0.00           O  
HETATM    3  C2  UNL     1      -1.953   0.902   0.373  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.337   0.732   0.853  1.00  0.00           C  
HETATM    5  O2  UNL     1      -3.779   1.355   1.779  1.00  0.00           O  
HETATM    6  C4  UNL     1      -4.207  -0.243   0.162  1.00  0.00           C  
HETATM    7  C5  UNL     1      -3.508  -1.580   0.264  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.104  -1.553  -0.245  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.293  -2.481   0.637  1.00  0.00           C  
HETATM   10  O3  UNL     1      -2.154  -2.236  -1.491  1.00  0.00           O  
HETATM   11  C8  UNL     1      -1.504  -0.234  -0.509  1.00  0.00           C  
HETATM   12  O4  UNL     1      -1.839   0.149  -1.832  1.00  0.00           O  
HETATM   13  C9  UNL     1       0.017  -0.337  -0.490  1.00  0.00           C  
HETATM   14  C10 UNL     1       0.685  -0.259   0.840  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.435  -1.285  -1.435  1.00  0.00           O  
HETATM   16  C11 UNL     1       0.787   0.167  -1.646  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.266   0.244  -1.649  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.885   1.074  -0.622  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.776   0.552   0.200  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.250  -0.840   0.211  1.00  0.00           C  
HETATM   21  C16 UNL     1       4.392   1.456   1.251  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.345   3.401   1.116  1.00  0.00           H  
HETATM   23  H2  UNL     1      -1.127   3.943  -0.575  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.043   2.722   0.105  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.247   1.106   1.224  1.00  0.00           H  
HETATM   26  H5  UNL     1      -4.330  -0.026  -0.916  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.192  -0.342   0.666  1.00  0.00           H  
HETATM   28  H7  UNL     1      -4.113  -2.402  -0.180  1.00  0.00           H  
HETATM   29  H8  UNL     1      -3.464  -1.790   1.370  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.517  -2.324   1.728  1.00  0.00           H  
HETATM   31  H10 UNL     1      -1.719  -3.513   0.445  1.00  0.00           H  
HETATM   32  H11 UNL     1      -0.240  -2.553   0.395  1.00  0.00           H  
HETATM   33  H12 UNL     1      -2.457  -3.155  -1.275  1.00  0.00           H  
HETATM   34  H13 UNL     1      -1.592   1.076  -2.005  1.00  0.00           H  
HETATM   35  H14 UNL     1       1.478  -1.009   1.011  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.017   0.786   1.008  1.00  0.00           H  
HETATM   37  H16 UNL     1      -0.037  -0.447   1.692  1.00  0.00           H  
HETATM   38  H17 UNL     1       0.267   0.464  -2.586  1.00  0.00           H  
HETATM   39  H18 UNL     1       2.788  -0.734  -1.688  1.00  0.00           H  
HETATM   40  H19 UNL     1       2.563   0.713  -2.650  1.00  0.00           H  
HETATM   41  H20 UNL     1       2.616   2.101  -0.539  1.00  0.00           H  
HETATM   42  H21 UNL     1       4.661  -1.123   1.221  1.00  0.00           H  
HETATM   43  H22 UNL     1       5.134  -0.962  -0.478  1.00  0.00           H  
HETATM   44  H23 UNL     1       3.526  -1.609  -0.037  1.00  0.00           H  
HETATM   45  H24 UNL     1       4.703   0.868   2.139  1.00  0.00           H  
HETATM   46  H25 UNL     1       5.285   1.961   0.862  1.00  0.00           H  
HETATM   47  H26 UNL     1       3.590   2.150   1.585  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3
CONECT    3    4   11   25
CONECT    4    5    5    6
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   10   11
CONECT    9   30   31   32
CONECT   10   33
CONECT   11   12   13
CONECT   12   34
CONECT   13   14   15   16
CONECT   14   35   36   37
CONECT   15   16
CONECT   16   17   38
CONECT   17   18   39   40
CONECT   18   19   19   41
CONECT   19   20   21
CONECT   20   42   43   44
CONECT   21   45   46   47
END

HMDB0246031
     RDKit          3D
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl...
 47 48  0  0  0  0  0  0  0  0999 V2000
   -1.0998    3.0439    0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9218    2.0695   -0.3892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.9025    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372    0.7320    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7786    1.3548    1.7795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2067   -0.2427    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5076   -1.5797    0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1040   -1.5533   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2927   -2.4808    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1537   -2.2361   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5039   -0.2337   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8387    0.1489   -1.8322 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -0.3367   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -0.2594    0.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.2853   -1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.1671   -1.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    0.2438   -1.6492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852    1.0740   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7757    0.5522    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -0.8398    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    1.4556    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3450    3.4011    1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271    3.9431   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0429    2.7222    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2469    1.1059    1.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -0.0262   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921   -0.3424    0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131   -2.4016   -0.1801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641   -1.7904    1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165   -2.3237    1.7280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7187   -3.5129    0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2398   -2.5530    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573   -3.1547   -1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    1.0760   -2.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777   -1.0092    1.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0167    0.7855    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0369   -0.4465    1.6919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668    0.4643   -2.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883   -0.7341   -1.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5630    0.7132   -2.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    2.1009   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6612   -1.1227    1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1337   -0.9624   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5260   -1.6089   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7032    0.8684    2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    1.9611    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    2.1499    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  3
 19 20  1  0
 19 21  1  0
 11  3  1  0
 16 13  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 12 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 21 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₂₆O₅

Average Molecular Weight

298.379

Monoisotopic Molecular Weight

298.178023937

IUPAC Name

3,4-dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexan-1-one

Traditional Name

ovalicin

CAS Registry Number

Not Available

SMILES

COC1C(=O)CCC(C)(O)C1(O)C1(C)OC1CC=C(C)C

InChI Identifier

InChI=1S/C16H26O5/c1-10(2)6-7-12-15(4,21-12)16(19)13(20-5)11(17)8-9-14(16,3)18/h6,12-13,18-19H,7-9H2,1-5H3

InChI Key

UOXVFQCRPDLSFN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclitols and derivatives. Cyclitols and derivatives are compounds containing a cycloalkane moiety with one hydroxyl group on each of three or more ring atoms. These of also include derivatives where the hydrogen atom of one or more of the hydroxyl groups is replaced with another atom.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Cyclitols and derivatives

Alternative Parents

Substituents

Cyclitol or derivatives
Tertiary alcohol
Cyclic ketone
Ketone
1,2-diol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

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
logP	0.91	ALOGPS
logP	1.15	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	79.29 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	78.67 m³·mol⁻¹	ChemAxon
Polarizability	32.24 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	175.459	30932474
DeepCCS	[M-H]-	173.101	30932474
DeepCCS	[M-2H]-	206.271	30932474
DeepCCS	[M+Na]+	181.552	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone	COC1C(=O)CCC(C)(O)C1(O)C1(C)OC1CC=C(C)C	2914.3	Standard polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone	COC1C(=O)CCC(C)(O)C1(O)C1(C)OC1CC=C(C)C	1950.5	Standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone	COC1C(=O)CCC(C)(O)C1(O)C1(C)OC1CC=C(C)C	2097.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2162.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2311.6	Standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #1	COC1=C(O[Si](C)(C)C)CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2353.6	Standard polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #2	COC1C(O[Si](C)(C)C)=CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2204.9	Semi standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #2	COC1C(O[Si](C)(C)C)=CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2229.3	Standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TMS,isomer #2	COC1C(O[Si](C)(C)C)=CCC(C)(O[Si](C)(C)C)C1(O[Si](C)(C)C)C1(C)OC1CC=C(C)C	2345.7	Standard polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2787.0	Semi standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2861.3	Standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #1	COC1=C(O[Si](C)(C)C(C)(C)C)CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2639.8	Standard polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)=CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2837.3	Semi standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)=CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2729.8	Standard non polar	33892256
3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone,3TBDMS,isomer #2	COC1C(O[Si](C)(C)C(C)(C)C)=CCC(C)(O[Si](C)(C)C(C)(C)C)C1(O[Si](C)(C)C(C)(C)C)C1(C)OC1CC=C(C)C	2604.8	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kna-9210000000-59d78c237a0621dbcadd	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone GC-MS (TBDMS_2_5) - 70eV, Positive	Not Available	2021-11-03	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 - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 10V, Negative-QTOF	splash10-0002-0190000000-6bec0c6fadc38398b39c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 20V, Negative-QTOF	splash10-002b-1940000000-d6c3f361dd22ab444407	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 40V, Negative-QTOF	splash10-0a4l-5910000000-63634a2a15f183c4e7d8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 10V, Positive-QTOF	splash10-000t-0290000000-ee5042e353bfce29c1c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 20V, Positive-QTOF	splash10-0a7i-6930000000-13e1572fa7f6ac9479c4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone 40V, Positive-QTOF	splash10-015l-9100000000-35611271f8ca8ceb11a9	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2527182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3277971

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone (HMDB0246031)

MOL for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

3D MOL for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

3D SDF for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

3D-SDF for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

PDB for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

3D PDB for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

SMILES for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

INCHI for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

Structure for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

3D Structure for HMDB0246031 (3,4-Dihydroxy-2-methoxy-4-methyl-3-[2-methyl-3-(3-methyl-but-2-enyl)-oxiranyl]-cyclohexanone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra