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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:24 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036875

Secondary Accession Numbers

HMDB36875

Metabolite Identification

Common Name

Phytoene 1,2-epoxide

Description

Phytoene 1,2-epoxide belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units. Based on a literature review a small amount of articles have been published on Phytoene 1,2-epoxide.

Structure

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


  Mrv0541 05061309232D          

 41 41  0  0  0  0            999 V2000
    8.5098  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2243  -11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7954  -13.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230  -12.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -3.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -1.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7941   -5.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520  -13.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 11  2  0  0  0  0
 18 13  1  0  0  0  0
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 40 39  1  0  0  0  0
 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END

HMDB0036875
     RDKit          3D
Phytoene 1,2-epoxide
105105  0  0  0  0  0  0  0  0999 V2000
  -11.8973   -3.5691    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061309232D          

 41 41  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036875

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-

> <INCHI_KEY>
BCPVRLMAESAYCE-AFWJVYGRSA-N

> <FORMULA>
C40H64O

> <MOLECULAR_WEIGHT>
560.9356

> <EXACT_MASS>
560.49571667

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
72.80102396123192

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaen-1-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
9.76

> <JCHEM_LOGP>
12.400783207666665

> <ALOGPS_LOGS>
-6.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2224203123390325

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
192.17709999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaen-1-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036875
     RDKit          3D
Phytoene 1,2-epoxide
105105  0  0  0  0  0  0  0  0999 V2000
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 38 39  1  0
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 39 41  1  0
 39 37  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  3 45  1  0
  3 46  1  0
  3 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  6 52  1  0
  8 53  1  0
  8 54  1  0
  8 55  1  0
  9 56  1  0
 10 57  1  0
 10 58  1  0
 11 59  1  0
 11 60  1  0
 13 61  1  0
 13 62  1  0
 13 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 18 69  1  0
 18 70  1  0
 18 71  1  0
 19 72  1  0
 20 73  1  0
 21 74  1  0
 22 75  1  0
 24 76  1  0
 24 77  1  0
 24 78  1  0
 25 79  1  0
 25 80  1  0
 26 81  1  0
 26 82  1  0
 27 83  1  0
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
 30 88  1  0
 31 89  1  0
 31 90  1  0
 32 91  1  0
 34 92  1  0
 34 93  1  0
 34 94  1  0
 35 95  1  0
 35 96  1  0
 36 97  1  0
 36 98  1  0
 37 99  1  0
 40100  1  0
 40101  1  0
 40102  1  0
 41103  1  0
 41104  1  0
 41105  1  0
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      15.885 -18.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.219 -21.235   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.883 -18.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.883 -11.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.551 -25.855   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.883 -23.545   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.216  -6.605   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.216  -1.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.624   2.649   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.735   2.649   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.883 -15.845   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.883 -14.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.551 -22.775   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.550 -20.465   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.216  -9.685   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.550 -25.085   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.548  -5.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.551 -21.235   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.217 -16.615   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.549 -13.535   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.218 -23.545   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.550 -18.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.216 -11.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.884 -25.855   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.217 -21.235   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.882  -8.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.550 -23.545   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.548  -6.605   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.882  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.548  -1.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.548  -0.445   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.885 -20.465   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.217 -18.155   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.549 -11.995   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.218 -25.085   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.217 -22.775   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.882  -7.375   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.882  -2.755   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.215   0.325   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -0.325   0.325   0.000  0.00  0.00           O+0
CONECT    1   32                                                            
CONECT    2   32                                                            
CONECT    3   33                                                            
CONECT    4   34                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   37                                                            
CONECT    8   38                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   19                                                       
CONECT   12   11   20                                                       
CONECT   13   18   21                                                       
CONECT   14   22   25                                                       
CONECT   15   23   26                                                       
CONECT   16   24   27                                                       
CONECT   17   28   29                                                       
CONECT   18   13   32                                                       
CONECT   19   11   33                                                       
CONECT   20   12   34                                                       
CONECT   21   13   35                                                       
CONECT   22   14   33                                                       
CONECT   23   15   34                                                       
CONECT   24   16   35                                                       
CONECT   25   14   36                                                       
CONECT   26   15   37                                                       
CONECT   27   16   36                                                       
CONECT   28   17   37                                                       
CONECT   29   17   38                                                       
CONECT   30   31   38                                                       
CONECT   31   30   39                                                       
CONECT   32    1    2   18                                                  
CONECT   33    3   19   22                                                  
CONECT   34    4   20   23                                                  
CONECT   35    5   21   24                                                  
CONECT   36    6   25   27                                                  
CONECT   37    7   26   28                                                  
CONECT   38    8   29   30                                                  
CONECT   39   31   40   41                                                  
CONECT   40    9   10   39   41                                             
CONECT   41   39   40                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

COMPND    HMDB0036875
HETATM    1  C1  UNL     1     -11.897  -3.569   0.313  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.418  -2.416  -0.467  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.214  -1.165  -0.482  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.286  -2.488  -1.153  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.768  -1.354  -1.951  1.00  0.00           C  
HETATM    6  C6  UNL     1      -8.417  -0.851  -1.510  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.424  -0.360  -0.129  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.754  -1.320   0.972  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.150   0.875   0.229  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.803   1.908  -0.753  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.424   2.517  -0.549  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.322   1.530  -0.647  1.00  0.00           C  
HETATM   13  C13 UNL     1      -5.138   0.766  -1.943  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.467   1.262   0.330  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.526   1.928   1.645  1.00  0.00           C  
HETATM   16  C16 UNL     1      -3.387   2.845   1.904  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.040   2.255   1.878  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.658   1.182   2.811  1.00  0.00           C  
HETATM   19  C19 UNL     1      -1.133   2.667   1.021  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.222   2.181   0.888  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.057   2.669  -0.022  1.00  0.00           C  
HETATM   22  C22 UNL     1       2.429   2.245  -0.222  1.00  0.00           C  
HETATM   23  C23 UNL     1       3.142   2.805  -1.163  1.00  0.00           C  
HETATM   24  C24 UNL     1       2.466   3.875  -1.992  1.00  0.00           C  
HETATM   25  C25 UNL     1       4.523   2.523  -1.494  1.00  0.00           C  
HETATM   26  C26 UNL     1       5.273   1.486  -0.765  1.00  0.00           C  
HETATM   27  C27 UNL     1       4.849   0.093  -0.891  1.00  0.00           C  
HETATM   28  C28 UNL     1       5.690  -0.832  -1.409  1.00  0.00           C  
HETATM   29  C29 UNL     1       7.046  -0.490  -1.867  1.00  0.00           C  
HETATM   30  C30 UNL     1       5.191  -2.212  -1.520  1.00  0.00           C  
HETATM   31  C31 UNL     1       5.954  -3.212  -0.711  1.00  0.00           C  
HETATM   32  C32 UNL     1       7.367  -3.307  -1.069  1.00  0.00           C  
HETATM   33  C33 UNL     1       8.401  -3.303  -0.250  1.00  0.00           C  
HETATM   34  C34 UNL     1       9.754  -3.410  -0.929  1.00  0.00           C  
HETATM   35  C35 UNL     1       8.273  -3.256   1.194  1.00  0.00           C  
HETATM   36  C36 UNL     1       8.900  -2.141   1.939  1.00  0.00           C  
HETATM   37  C37 UNL     1       8.449  -0.755   1.647  1.00  0.00           C  
HETATM   38  O1  UNL     1       9.153   0.239   2.490  1.00  0.00           O  
HETATM   39  C38 UNL     1       9.397   0.223   1.087  1.00  0.00           C  
HETATM   40  C39 UNL     1      10.803  -0.160   0.731  1.00  0.00           C  
HETATM   41  C40 UNL     1       8.895   1.497   0.423  1.00  0.00           C  
HETATM   42  H1  UNL     1     -11.933  -4.450  -0.368  1.00  0.00           H  
HETATM   43  H2  UNL     1     -12.861  -3.386   0.797  1.00  0.00           H  
HETATM   44  H3  UNL     1     -11.111  -3.826   1.079  1.00  0.00           H  
HETATM   45  H4  UNL     1     -12.677  -1.014  -1.472  1.00  0.00           H  
HETATM   46  H5  UNL     1     -11.605  -0.278  -0.207  1.00  0.00           H  
HETATM   47  H6  UNL     1     -13.031  -1.204   0.278  1.00  0.00           H  
HETATM   48  H7  UNL     1      -9.705  -3.425  -1.142  1.00  0.00           H  
HETATM   49  H8  UNL     1      -9.749  -1.666  -3.036  1.00  0.00           H  
HETATM   50  H9  UNL     1     -10.536  -0.529  -1.941  1.00  0.00           H  
HETATM   51  H10 UNL     1      -7.774  -1.801  -1.471  1.00  0.00           H  
HETATM   52  H11 UNL     1      -7.920  -0.239  -2.257  1.00  0.00           H  
HETATM   53  H12 UNL     1      -9.732  -1.006   1.390  1.00  0.00           H  
HETATM   54  H13 UNL     1      -8.013  -1.140   1.796  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.675  -2.368   0.705  1.00  0.00           H  
HETATM   56  H15 UNL     1      -8.192   1.121   1.309  1.00  0.00           H  
HETATM   57  H16 UNL     1      -8.013   1.682  -1.797  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.502   2.781  -0.523  1.00  0.00           H  
HETATM   59  H18 UNL     1      -6.383   3.181   0.313  1.00  0.00           H  
HETATM   60  H19 UNL     1      -6.310   3.220  -1.440  1.00  0.00           H  
HETATM   61  H20 UNL     1      -4.056   0.641  -2.161  1.00  0.00           H  
HETATM   62  H21 UNL     1      -5.581  -0.230  -1.780  1.00  0.00           H  
HETATM   63  H22 UNL     1      -5.697   1.270  -2.746  1.00  0.00           H  
HETATM   64  H23 UNL     1      -3.698   0.515   0.133  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.468   2.431   1.885  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.462   1.096   2.429  1.00  0.00           H  
HETATM   67  H26 UNL     1      -3.565   3.366   2.889  1.00  0.00           H  
HETATM   68  H27 UNL     1      -3.427   3.698   1.164  1.00  0.00           H  
HETATM   69  H28 UNL     1      -0.826   1.448   3.495  1.00  0.00           H  
HETATM   70  H29 UNL     1      -1.422   0.233   2.283  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.533   0.942   3.472  1.00  0.00           H  
HETATM   72  H31 UNL     1      -1.451   3.465   0.341  1.00  0.00           H  
HETATM   73  H32 UNL     1       0.601   1.400   1.524  1.00  0.00           H  
HETATM   74  H33 UNL     1       0.638   3.450  -0.643  1.00  0.00           H  
HETATM   75  H34 UNL     1       2.825   1.489   0.426  1.00  0.00           H  
HETATM   76  H35 UNL     1       2.216   4.746  -1.389  1.00  0.00           H  
HETATM   77  H36 UNL     1       3.084   4.150  -2.847  1.00  0.00           H  
HETATM   78  H37 UNL     1       1.566   3.356  -2.437  1.00  0.00           H  
HETATM   79  H38 UNL     1       4.568   2.382  -2.616  1.00  0.00           H  
HETATM   80  H39 UNL     1       5.117   3.494  -1.348  1.00  0.00           H  
HETATM   81  H40 UNL     1       5.216   1.776   0.339  1.00  0.00           H  
HETATM   82  H41 UNL     1       6.368   1.611  -0.973  1.00  0.00           H  
HETATM   83  H42 UNL     1       3.867  -0.246  -0.584  1.00  0.00           H  
HETATM   84  H43 UNL     1       7.113   0.517  -2.371  1.00  0.00           H  
HETATM   85  H44 UNL     1       7.251  -1.187  -2.749  1.00  0.00           H  
HETATM   86  H45 UNL     1       7.855  -0.688  -1.172  1.00  0.00           H  
HETATM   87  H46 UNL     1       5.166  -2.543  -2.600  1.00  0.00           H  
HETATM   88  H47 UNL     1       4.124  -2.274  -1.193  1.00  0.00           H  
HETATM   89  H48 UNL     1       5.457  -4.230  -0.748  1.00  0.00           H  
HETATM   90  H49 UNL     1       5.890  -2.901   0.377  1.00  0.00           H  
HETATM   91  H50 UNL     1       7.562  -3.411  -2.167  1.00  0.00           H  
HETATM   92  H51 UNL     1       9.902  -4.432  -1.346  1.00  0.00           H  
HETATM   93  H52 UNL     1      10.563  -3.239  -0.187  1.00  0.00           H  
HETATM   94  H53 UNL     1       9.832  -2.690  -1.754  1.00  0.00           H  
HETATM   95  H54 UNL     1       7.253  -3.451   1.595  1.00  0.00           H  
HETATM   96  H55 UNL     1       8.833  -4.201   1.585  1.00  0.00           H  
HETATM   97  H56 UNL     1       8.734  -2.332   3.032  1.00  0.00           H  
HETATM   98  H57 UNL     1      10.016  -2.225   1.757  1.00  0.00           H  
HETATM   99  H58 UNL     1       7.362  -0.516   1.613  1.00  0.00           H  
HETATM  100  H59 UNL     1      11.401   0.779   0.532  1.00  0.00           H  
HETATM  101  H60 UNL     1      11.316  -0.638   1.590  1.00  0.00           H  
HETATM  102  H61 UNL     1      10.850  -0.867  -0.101  1.00  0.00           H  
HETATM  103  H62 UNL     1       7.896   1.705   0.831  1.00  0.00           H  
HETATM  104  H63 UNL     1       8.900   1.372  -0.652  1.00  0.00           H  
HETATM  105  H64 UNL     1       9.556   2.349   0.761  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    4    4
CONECT    3   45   46   47
CONECT    4    5   48
CONECT    5    6   49   50
CONECT    6    7   51   52
CONECT    7    8    9    9
CONECT    8   53   54   55
CONECT    9   10   56
CONECT   10   11   57   58
CONECT   11   12   59   60
CONECT   12   13   14   14
CONECT   13   61   62   63
CONECT   14   15   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   19   19
CONECT   18   69   70   71
CONECT   19   20   72
CONECT   20   21   21   73
CONECT   21   22   74
CONECT   22   23   23   75
CONECT   23   24   25
CONECT   24   76   77   78
CONECT   25   26   79   80
CONECT   26   27   81   82
CONECT   27   28   28   83
CONECT   28   29   30
CONECT   29   84   85   86
CONECT   30   31   87   88
CONECT   31   32   89   90
CONECT   32   33   33   91
CONECT   33   34   35
CONECT   34   92   93   94
CONECT   35   36   95   96
CONECT   36   37   97   98
CONECT   37   38   39   99
CONECT   38   39
CONECT   39   40   41
CONECT   40  100  101  102
CONECT   41  103  104  105
END

HMDB0036875
     RDKit          3D
Phytoene 1,2-epoxide
105105  0  0  0  0  0  0  0  0999 V2000
  -11.8973   -3.5691    0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4184   -2.4161   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2140   -1.1646   -0.4819 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2863   -2.4882   -1.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7683   -1.3537   -1.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4167   -0.8512   -1.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4241   -0.3597   -0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7542   -1.3202    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1503    0.8749    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8029    1.9082   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4241    2.5174   -0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3218    1.5299   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1377    0.7657   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4671    1.2616    0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5262    1.9283    1.6454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3872    2.8446    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    2.2549    1.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6579    1.1820    2.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1328    2.6671    1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.1807    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0570    2.6691   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.2453   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1422    2.8045   -1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    3.8748   -1.9924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234    2.5232   -1.4936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2726    1.4865   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    0.0933   -0.8908 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6903   -0.8317   -1.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0463   -0.4904   -1.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -2.2117   -1.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9539   -3.2123   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3668   -3.3072   -1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4005   -3.3026   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7542   -3.4104   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735   -3.2559    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8999   -2.1406    1.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4494   -0.7553    1.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    0.2394    2.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3974    0.2226    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033   -0.1602    0.7314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8950    1.4967    0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2161    1.7763    0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679    1.6110   -0.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.2461   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1125    0.5166   -2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8554   -0.6884   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9018   -4.4318   -1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5626   -3.2386   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8319   -2.6905   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2529   -3.4505    1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7340   -2.3323    3.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165   -2.2250    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -0.5164    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3163   -0.6383    1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8496   -0.8674   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5565    2.3494    0.7614 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
1,2-Epoxy-1,2,7,7',8,8',11,11',12,12'-decahydro-psi,psi-carotene	HMDB
1,2-Epoxy-1,2,7,7',8,8',11,11',12,12'-decahydro-y,y-carotene	HMDB

Chemical Formula

C₄₀H₆₄O

Average Molecular Weight

560.9356

Monoisotopic Molecular Weight

560.49571667

IUPAC Name

3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaen-1-yl]-2,2-dimethyloxirane

Traditional Name

3-[(3Z,7E,11E,13E,15E,19Z,23Z)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,11,13,15,19,23,27-octaen-1-yl]-2,2-dimethyloxirane

CAS Registry Number

26107-96-0

SMILES

CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C

InChI Identifier

InChI=1S/C40H64O/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39-40(9,10)41-39/h11-12,18-20,24-26,29,39H,13-17,21-23,27-28,30-31H2,1-10H3/b12-11+,33-19+,34-20+,35-24-,36-25-,37-26+,38-29-

InChI Key

BCPVRLMAESAYCE-AFWJVYGRSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquaterpenoids. These are terpenoids with at least 7 consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquaterpenoids

Direct Parent

Sesquaterpenoids

Alternative Parents

Substituents

Sesquaterpenoid
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036875)
Cell membrane (HMDB: HMDB0036875)

Cellular substructure

Extracellular (HMDB: HMDB0036875)
Membrane (HMDB: HMDB0036875)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036875)

Source

Endogenous

Endogenous (HMDB: HMDB0036875)

Plant

Plant (HMDB: HMDB0036875)

Animal

Animal (HMDB: HMDB0036875)

Exogenous

Food

Food (HMDB: HMDB0036875)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)
Garden tomato (var.) (FooDB: FOOD00173)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036875)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036875)

Cellular process

Cell signaling (HMDB: HMDB0036875)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036875)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036875)

Nutrient

Nutrient (HMDB: HMDB0036875)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036875)

Emulsifier (HMDB: HMDB0036875)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00028 g/L	ALOGPS
logP	9.76	ALOGPS
logP	12.4	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4.2	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	20	ChemAxon
Refractivity	192.18 m³·mol⁻¹	ChemAxon
Polarizability	72.8 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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
DarkChem	[M+H]+	237.632	31661259
DarkChem	[M-H]-	231.506	31661259
DeepCCS	[M+H]+	252.018	30932474
DeepCCS	[M-H]-	249.622	30932474
DeepCCS	[M-2H]-	282.508	30932474
DeepCCS	[M+Na]+	257.931	30932474
AllCCS	[M+H]+	253.8	32859911
AllCCS	[M+H-H2O]+	252.4	32859911
AllCCS	[M+NH4]+	255.1	32859911
AllCCS	[M+Na]+	255.5	32859911
AllCCS	[M-H]-	228.6	32859911
AllCCS	[M+Na-2H]-	232.6	32859911
AllCCS	[M+HCOO]-	237.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Phytoene 1,2-epoxide	CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C	4219.6	Standard polar	33892256
Phytoene 1,2-epoxide	CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C	3993.1	Standard non polar	33892256
Phytoene 1,2-epoxide	CC(C)=CCC\C(C)=C/CC\C(C)=C/CC\C(C)=C\C=C\C=C(/C)CC\C=C(/C)CC\C=C(\C)CCC1OC1(C)C	3928.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Phytoene 1,2-epoxide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-3435950000-1f3b19ac6fd971c740a7	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 - Phytoene 1,2-epoxide 10V, Positive-QTOF	splash10-03di-0321290000-cd6656a69a7f01fc5730	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 20V, Positive-QTOF	splash10-0udi-2443690000-7d613c9b680c864b714f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 40V, Positive-QTOF	splash10-0gbj-7563920000-8145d19918f1273966b9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 10V, Negative-QTOF	splash10-0a4i-0000090000-8645f72a27d63127ba93	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 20V, Negative-QTOF	splash10-0a4i-2000090000-69d244496dd183062ea2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 40V, Negative-QTOF	splash10-0a4l-9100270000-774374aa3ffd9b04a9b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 10V, Negative-QTOF	splash10-0a4i-0000090000-942ac3e34237062e202e	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 20V, Negative-QTOF	splash10-0a4i-1131190000-f861c8d872feb31a9911	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 40V, Negative-QTOF	splash10-05dl-1200910000-73fb46201a78822a2335	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 10V, Positive-QTOF	splash10-03xu-1041290000-b7e87177e2737b634e85	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 20V, Positive-QTOF	splash10-0udi-1100790000-c82de90b06b3f00bd38b	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Phytoene 1,2-epoxide 40V, Positive-QTOF	splash10-001a-3714940000-713687b77311e2141f26	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015832

KNApSAcK ID

C00022939

Chemspider ID

35014288

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752073

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

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 Phytoene 1,2-epoxide (HMDB0036875)

MOL for HMDB0036875 (Phytoene 1,2-epoxide)

3D MOL for HMDB0036875 (Phytoene 1,2-epoxide)

3D SDF for HMDB0036875 (Phytoene 1,2-epoxide)

3D-SDF for HMDB0036875 (Phytoene 1,2-epoxide)

PDB for HMDB0036875 (Phytoene 1,2-epoxide)

3D PDB for HMDB0036875 (Phytoene 1,2-epoxide)

SMILES for HMDB0036875 (Phytoene 1,2-epoxide)

INCHI for HMDB0036875 (Phytoene 1,2-epoxide)

Structure for HMDB0036875 (Phytoene 1,2-epoxide)

3D Structure for HMDB0036875 (Phytoene 1,2-epoxide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra