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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 22:12:21 UTC

Update Date

2021-09-23 22:12:22 UTC

HMDB ID

HMDB0302968

Secondary Accession Numbers

None

Metabolite Identification

Common Name

beta-Carotene-5,6-monoepoxide

Description

Beta-carotene-5,6-monoepoxide is a member of the class of compounds known as xanthophylls. Xanthophylls are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Beta-carotene-5,6-monoepoxide is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Beta-carotene-5,6-monoepoxide can be found in a number of food items such as yellow bell pepper, potato, orange bell pepper, and pepper (c. annuum), which makes beta-carotene-5,6-monoepoxide a potential biomarker for the consumption of these food products.

Structure

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


  Mrv0541 02241223382D          

 41 43  0  0  0  0            999 V2000
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 40 41  1  0  0  0  0
M  END

HMDB0302968
     RDKit          3D
beta-Carotene-5,6-monoepoxide
 97 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241223382D          

 41 43  0  0  0  0            999 V2000
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    2.8347    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0839   -0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4999   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
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 21 37  1  0  0  0  0
 22 23  1  0  0  0  0
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 27 40  1  0  0  0  0
 28 29  1  0  0  0  0
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 30 31  1  0  0  0  0
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 30 35  1  0  0  0  0
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 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302968

> <DATABASE_NAME>
hmdb

> <SMILES>
C/C(/C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CCCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24-,30-26+,31-17-,32-18+,33-21-,34-22-

> <INCHI_KEY>
RVCRIPILOFSMFG-UBYNCGHGSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
71.19756001497466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
9.83

> <JCHEM_LOGP>
10.650283638333335

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2822405371219325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
190.34350000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0302968
     RDKit          3D
beta-Carotene-5,6-monoepoxide
 97 99  0  0  0  0  0  0  0  0999 V2000
  -11.4437    2.3589   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 88  1  0
 38 89  1  0
 38 90  1  0
 38 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  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       0.312  -3.735   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.466  -4.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.312  -6.225   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.867  -6.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.646  -4.981   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.202  -4.981   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.136  -3.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.537  -3.891   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.023  -4.824   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.801  -3.579   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.357  -3.423   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.136  -2.178   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.693  -2.178   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.358  -2.334   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.801  -2.490   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.179  -1.089   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.112   0.154   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.867   0.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.513   0.622   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.136   2.023   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.513   3.424   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.957   3.735   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.646   2.334   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.202   5.914   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.801   6.225   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.023   4.824   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.001   0.777   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.312   2.178   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.933   3.113   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.023   2.178   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.957   3.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.513  -0.777   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.112  -0.466   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.023   0.622   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.267   1.400   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.381   6.070   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.291   4.824   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.693   4.046   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.157  -1.400   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.933  -0.311   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.556  -1.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7                                                            
CONECT    9    2   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   32                                                  
CONECT   13   12                                                            
CONECT   14    7   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   37                                                  
CONECT   22   21   23   26                                                  
CONECT   23   22                                                            
CONECT   24   25   37                                                       
CONECT   25   24   26                                                       
CONECT   26   22   25                                                       
CONECT   27   28   40                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   34   35                                             
CONECT   31   30                                                            
CONECT   32   12   33                                                       
CONECT   33   32   34                                                       
CONECT   34   30   33   35   40                                             
CONECT   35   30   34                                                       
CONECT   36   37                                                            
CONECT   37   21   24   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   27   34   39   41                                             
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0302968
HETATM    1  C1  UNL     1     -11.444   2.359  -0.871  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.291   0.878  -0.664  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.037   0.328  -0.452  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.990   1.247  -0.467  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.723   1.153  -0.580  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.957   0.005  -0.802  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.428  -1.249  -1.509  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.643   0.103  -0.697  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.898   1.296  -0.367  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.555   1.250  -0.292  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.820   2.437   0.037  1.00  0.00           C  
HETATM   12  C12 UNL     1      -3.583   3.721   0.291  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.517   2.426   0.118  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.742   1.235  -0.113  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.582   1.210  -0.033  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.389   0.033  -0.259  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.710   0.099  -0.158  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.264   1.425   0.192  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.549  -1.057  -0.378  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.842  -1.109  -0.306  1.00  0.00           C  
HETATM   21  C21 UNL     1       5.539  -2.356  -0.558  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.846  -2.510  -0.508  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.460  -3.861  -0.791  1.00  0.00           C  
HETATM   24  C24 UNL     1       7.698  -1.374  -0.177  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.032  -1.532  -0.126  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.981  -0.463   0.196  1.00  0.00           C  
HETATM   27  O1  UNL     1      10.769  -0.157  -1.053  1.00  0.00           O  
HETATM   28  C27 UNL     1      10.057   0.802  -0.345  1.00  0.00           C  
HETATM   29  C28 UNL     1       8.911   1.391  -1.160  1.00  0.00           C  
HETATM   30  C29 UNL     1      10.794   1.837   0.471  1.00  0.00           C  
HETATM   31  C30 UNL     1      12.100   1.357   1.002  1.00  0.00           C  
HETATM   32  C31 UNL     1      12.203  -0.125   1.150  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.874  -0.768   1.379  1.00  0.00           C  
HETATM   34  C33 UNL     1      10.315  -0.289   2.677  1.00  0.00           C  
HETATM   35  C34 UNL     1      11.073  -2.277   1.506  1.00  0.00           C  
HETATM   36  C35 UNL     1     -10.222  -1.009   0.167  1.00  0.00           C  
HETATM   37  C36 UNL     1     -11.324  -0.743   1.338  1.00  0.00           C  
HETATM   38  C37 UNL     1      -9.131  -1.572   0.967  1.00  0.00           C  
HETATM   39  C38 UNL     1     -10.881  -2.005  -0.731  1.00  0.00           C  
HETATM   40  C39 UNL     1     -12.137  -1.402  -1.342  1.00  0.00           C  
HETATM   41  C40 UNL     1     -12.420  -0.008  -0.877  1.00  0.00           C  
HETATM   42  H1  UNL     1     -10.768   2.676  -1.695  1.00  0.00           H  
HETATM   43  H2  UNL     1     -11.229   2.917   0.051  1.00  0.00           H  
HETATM   44  H3  UNL     1     -12.478   2.549  -1.224  1.00  0.00           H  
HETATM   45  H4  UNL     1      -9.318   2.372  -0.321  1.00  0.00           H  
HETATM   46  H5  UNL     1      -7.152   2.152  -0.499  1.00  0.00           H  
HETATM   47  H6  UNL     1      -6.751  -1.302  -2.446  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.425  -1.089  -1.872  1.00  0.00           H  
HETATM   49  H8  UNL     1      -7.147  -2.116  -0.957  1.00  0.00           H  
HETATM   50  H9  UNL     1      -5.111  -0.839  -0.878  1.00  0.00           H  
HETATM   51  H10 UNL     1      -5.349   2.240  -0.168  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.137   0.291  -0.491  1.00  0.00           H  
HETATM   53  H12 UNL     1      -4.240   3.974  -0.546  1.00  0.00           H  
HETATM   54  H13 UNL     1      -2.854   4.530   0.529  1.00  0.00           H  
HETATM   55  H14 UNL     1      -4.152   3.528   1.224  1.00  0.00           H  
HETATM   56  H15 UNL     1      -0.968   3.330   0.368  1.00  0.00           H  
HETATM   57  H16 UNL     1      -1.217   0.311  -0.362  1.00  0.00           H  
HETATM   58  H17 UNL     1       1.043   2.155   0.221  1.00  0.00           H  
HETATM   59  H18 UNL     1       0.926  -0.910  -0.512  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.347   1.372   0.227  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.927   2.210  -0.536  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.798   1.722   1.158  1.00  0.00           H  
HETATM   63  H22 UNL     1       3.033  -1.997  -0.637  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.400  -0.235  -0.061  1.00  0.00           H  
HETATM   65  H24 UNL     1       4.976  -3.273  -0.816  1.00  0.00           H  
HETATM   66  H25 UNL     1       8.107  -3.816  -1.696  1.00  0.00           H  
HETATM   67  H26 UNL     1       6.677  -4.599  -0.948  1.00  0.00           H  
HETATM   68  H27 UNL     1       8.126  -4.091   0.069  1.00  0.00           H  
HETATM   69  H28 UNL     1       7.345  -0.383   0.038  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.391  -2.526  -0.342  1.00  0.00           H  
HETATM   71  H30 UNL     1       8.448   0.650  -1.828  1.00  0.00           H  
HETATM   72  H31 UNL     1       8.119   1.819  -0.517  1.00  0.00           H  
HETATM   73  H32 UNL     1       9.264   2.219  -1.808  1.00  0.00           H  
HETATM   74  H33 UNL     1      11.014   2.687  -0.235  1.00  0.00           H  
HETATM   75  H34 UNL     1      10.106   2.248   1.225  1.00  0.00           H  
HETATM   76  H35 UNL     1      12.979   1.718   0.394  1.00  0.00           H  
HETATM   77  H36 UNL     1      12.255   1.821   2.007  1.00  0.00           H  
HETATM   78  H37 UNL     1      12.893  -0.340   2.016  1.00  0.00           H  
HETATM   79  H38 UNL     1      12.680  -0.542   0.222  1.00  0.00           H  
HETATM   80  H39 UNL     1       9.210  -0.278   2.711  1.00  0.00           H  
HETATM   81  H40 UNL     1      10.636  -0.968   3.516  1.00  0.00           H  
HETATM   82  H41 UNL     1      10.720   0.710   2.961  1.00  0.00           H  
HETATM   83  H42 UNL     1      10.162  -2.668   2.006  1.00  0.00           H  
HETATM   84  H43 UNL     1      11.929  -2.481   2.188  1.00  0.00           H  
HETATM   85  H44 UNL     1      11.247  -2.738   0.512  1.00  0.00           H  
HETATM   86  H45 UNL     1     -12.119  -1.456   1.196  1.00  0.00           H  
HETATM   87  H46 UNL     1     -10.832  -1.038   2.309  1.00  0.00           H  
HETATM   88  H47 UNL     1     -11.513   0.321   1.351  1.00  0.00           H  
HETATM   89  H48 UNL     1      -8.724  -2.525   0.544  1.00  0.00           H  
HETATM   90  H49 UNL     1      -8.345  -0.872   1.200  1.00  0.00           H  
HETATM   91  H50 UNL     1      -9.516  -1.901   2.034  1.00  0.00           H  
HETATM   92  H51 UNL     1     -11.250  -2.872  -0.106  1.00  0.00           H  
HETATM   93  H52 UNL     1     -10.220  -2.395  -1.483  1.00  0.00           H  
HETATM   94  H53 UNL     1     -12.014  -1.451  -2.464  1.00  0.00           H  
HETATM   95  H54 UNL     1     -13.041  -2.008  -1.121  1.00  0.00           H  
HETATM   96  H55 UNL     1     -13.174   0.007  -0.095  1.00  0.00           H  
HETATM   97  H56 UNL     1     -12.961   0.455  -1.831  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   41
CONECT    3    4   36
CONECT    4    5    5   45
CONECT    5    6   46
CONECT    6    7    8    8
CONECT    7   47   48   49
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   13   13
CONECT   12   53   54   55
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   18   19
CONECT   18   60   61   62
CONECT   19   20   20   63
CONECT   20   21   64
CONECT   21   22   22   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   25   69
CONECT   25   26   70
CONECT   26   27   28   33
CONECT   27   28
CONECT   28   29   30
CONECT   29   71   72   73
CONECT   30   31   74   75
CONECT   31   32   76   77
CONECT   32   33   78   79
CONECT   33   34   35
CONECT   34   80   81   82
CONECT   35   83   84   85
CONECT   36   37   38   39
CONECT   37   86   87   88
CONECT   38   89   90   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   96   97
END

HMDB0302968
     RDKit          3D
beta-Carotene-5,6-monoepoxide
 97 99  0  0  0  0  0  0  0  0999 V2000
  -11.4437    2.3589   -0.8707 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2909    0.8775   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0367    0.3276   -0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9896    1.2471   -0.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7230    1.1526   -0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9573    0.0052   -0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4280   -1.2486   -1.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    0.1034   -0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8984    1.2956   -0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    1.2501   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8204    2.4372    0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5832    3.7207    0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5168    2.4264    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7416    1.2354   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5819    1.2100   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    0.0328   -0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.0986   -0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2642    1.4249    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491   -1.0567   -0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418   -1.1095   -0.3061 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391   -2.3562   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8465   -2.5104   -0.5082 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -3.8608   -0.7911 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6982   -1.3743   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0318   -1.5317   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9807   -0.4626    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -0.1572   -1.0531 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    0.8020   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111    1.3914   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7941    1.8366    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0998    1.3570    1.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2029   -0.1250    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8743   -0.7679    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0139    2.6866   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9787    1.7182    0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2550    1.8214    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8933   -0.3396    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6801   -0.5422    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2099   -0.2775    2.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6355   -0.9683    3.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7200    0.7105    2.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1623   -2.6684    2.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9292   -2.4812    2.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -2.7385    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1191   -1.4557    1.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8319   -1.0383    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7243   -2.5249    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3450   -0.8723    1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5158   -1.9006    2.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.9606    0.4553   -1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Carotene-5,6-monoepoxide	Generator
Β-carotene-5,6-monoepoxide	Generator

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.872

Monoisotopic Molecular Weight

552.433116414

IUPAC Name

2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

Traditional Name

2,2,6-trimethyl-1-[(1E,3Z,5E,7E,9E,11Z,13E,15Z,17Z)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-7-oxabicyclo[4.1.0]heptane

CAS Registry Number

Not Available

SMILES

C/C(/C=C/C=C(/C)\C=C/C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(/C)\C=C\C12OC1(C)CCCC2(C)C

InChI Identifier

InChI=1S/C40H56O/c1-31(19-13-21-33(3)24-25-36-35(5)23-15-27-37(36,6)7)17-11-12-18-32(2)20-14-22-34(4)26-30-40-38(8,9)28-16-29-39(40,10)41-40/h11-14,17-22,24-26,30H,15-16,23,27-29H2,1-10H3/b12-11+,19-13+,20-14+,25-24-,30-26+,31-17-,32-18+,33-21-,34-22-

InChI Key

RVCRIPILOFSMFG-UBYNCGHGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Oxepane
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Papaya (FooDB: FOOD00041)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Tuber

Potato (FooDB: FOOD00175)

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	9.83	ALOGPS
logP	10.65	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	190.34 m³·mol⁻¹	ChemAxon
Polarizability	71.2 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	256.804	32859911
AllCCS	[M+H-H2O]+	255.079	32859911
AllCCS	[M+Na]+	258.859	32859911
AllCCS	[M+NH4]+	258.401	32859911
AllCCS	[M-H]-	228.522	32859911
AllCCS	[M+Na-2H]-	232.144	32859911
AllCCS	[M+HCOO]-	236.274	32859911
DeepCCS	[M-2H]-	280.896	30932474
DeepCCS	[M+Na]+	255.598	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 10V, Positive-QTOF	splash10-0udi-0657690000-275589ed1b8d45c0b395	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 20V, Positive-QTOF	splash10-03ds-0698310000-7b5fa72f456a72069225	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 40V, Positive-QTOF	splash10-03y0-5796100000-c5eb8a3692d1462afcba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 10V, Negative-QTOF	splash10-0udi-0000090000-283b1491bec27732b724	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 20V, Negative-QTOF	splash10-0udi-0100090000-d9e7e740fc44389aaddf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 40V, Negative-QTOF	splash10-000i-2902250000-881390a05d64ca985d5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 10V, Positive-QTOF	splash10-000i-0032290000-b4fa7a8a8ec5a7773731	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 20V, Positive-QTOF	splash10-0f79-0213390000-50772c5d39a6a8d1bf4e	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 40V, Positive-QTOF	splash10-0fs9-1976200000-788d98c1e79c317952d1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 10V, Negative-QTOF	splash10-0udi-0000090000-718a5955832bd4732fbb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 20V, Negative-QTOF	splash10-0udi-0123290000-8383eb090ad5c469df65	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Carotene-5,6-monoepoxide 40V, Negative-QTOF	splash10-0fca-0249110000-250bda1050638c7e7b5c	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB007094

KNApSAcK ID

Not Available

Chemspider ID

59696421

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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

Not Available

Showing metabocard for beta-Carotene-5,6-monoepoxide (HMDB0302968)

MOL for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

3D MOL for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

3D SDF for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

3D-SDF for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

PDB for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

3D PDB for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

SMILES for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

INCHI for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

Structure for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

3D Structure for HMDB0302968 (beta-Carotene-5,6-monoepoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra