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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:03 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029853

Secondary Accession Numbers

HMDB29853

Metabolite Identification

Common Name

1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene

Description

1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 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 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene.

Structure

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

  Mrv0541 05061304532D          

 41 41  0  0  0  0            999 V2000
   -2.9217   -7.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2072   -6.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6520  -10.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941   -6.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -6.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796   -8.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2230   -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
   -0.7783   -7.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END

HMDB0029853
     RDKit          3D
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
103103  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 05061304532D          

 41 41  0  0  0  0            999 V2000
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 41 39  1  0  0  0  0
 41 40  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029853

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

> <INCHI_KEY>
URWDEZYCMUWBPQ-YOWDSOSNSA-N

> <FORMULA>
C40H62O

> <MOLECULAR_WEIGHT>
558.9197

> <EXACT_MASS>
558.480066606

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
74.00213055564372

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaen-1-yl]-2,2-dimethyloxirane

> <ALOGPS_LOGP>
9.65

> <JCHEM_LOGP>
12.038861551

> <ALOGPS_LOGS>
-6.34

> <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>
193.29369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaen-1-yl]-2,2-dimethyloxirane

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029853
     RDKit          3D
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
103103  0  0  0  0  0  0  0  0999 V2000
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  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
 26 80  1  0
 27 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 30 85  1  0
 30 86  1  0
 31 87  1  0
 31 88  1  0
 32 89  1  0
 34 90  1  0
 34 91  1  0
 34 92  1  0
 35 93  1  0
 35 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 40 98  1  0
 40 99  1  0
 40100  1  0
 41101  1  0
 41102  1  0
 41103  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      -5.454 -14.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.120 -11.995   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.550 -18.925   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.216 -11.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.215 -11.995   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.882 -16.615   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.883  -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      -1.453 -13.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.549 -18.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.883  -9.685   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.882 -13.535   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.216  -5.065   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.787 -14.305   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      -0.119 -14.305   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.883 -18.925   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.883 -11.225   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.548 -14.305   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.549 -16.615   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.549  -8.915   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.216 -14.305   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.216  -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      -4.120 -13.535   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       1.215 -13.535   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.216 -15.845   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.549  -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    HMDB0029853
HETATM    1  C1  UNL     1      15.245   1.484   0.884  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.040   1.487   0.019  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.179   2.097  -1.334  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.919   0.960   0.441  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.670   0.911  -0.334  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.468   0.624   0.527  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.237   0.664  -0.364  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.204  -0.205  -1.554  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.221   1.464  -0.098  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.048   1.507  -0.959  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.765   0.956  -0.398  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.919  -0.519  -0.098  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.869  -1.045   0.899  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.144  -1.403  -0.758  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.182  -2.856  -0.580  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.921  -3.552  -0.236  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.244  -3.194   0.996  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.975  -3.323   2.312  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.005  -2.763   0.967  1.00  0.00           C  
HETATM   20  C20 UNL     1       1.180  -2.590  -0.216  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.085  -2.169  -0.102  1.00  0.00           C  
HETATM   22  C22 UNL     1      -0.922  -1.982  -1.252  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.197  -1.601  -1.246  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.824  -1.479  -2.574  1.00  0.00           C  
HETATM   25  C25 UNL     1      -2.795  -1.419   0.028  1.00  0.00           C  
HETATM   26  C26 UNL     1      -4.045  -1.050   0.198  1.00  0.00           C  
HETATM   27  C27 UNL     1      -5.021  -0.762  -0.792  1.00  0.00           C  
HETATM   28  C28 UNL     1      -6.263  -0.442  -0.343  1.00  0.00           C  
HETATM   29  C29 UNL     1      -6.577  -0.402   1.101  1.00  0.00           C  
HETATM   30  C30 UNL     1      -7.323  -0.121  -1.316  1.00  0.00           C  
HETATM   31  C31 UNL     1      -7.931   1.248  -1.194  1.00  0.00           C  
HETATM   32  C32 UNL     1      -8.592   1.518   0.091  1.00  0.00           C  
HETATM   33  C33 UNL     1      -9.950   1.609   0.258  1.00  0.00           C  
HETATM   34  C34 UNL     1     -10.767   1.424  -0.937  1.00  0.00           C  
HETATM   35  C35 UNL     1     -10.463   1.795   1.627  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.422   0.820   2.150  1.00  0.00           C  
HETATM   37  C37 UNL     1     -12.855   0.793   1.858  1.00  0.00           C  
HETATM   38  O1  UNL     1     -13.619   1.912   2.379  1.00  0.00           O  
HETATM   39  C38 UNL     1     -13.742   1.505   1.006  1.00  0.00           C  
HETATM   40  C39 UNL     1     -15.140   0.841   0.773  1.00  0.00           C  
HETATM   41  C40 UNL     1     -13.556   2.698   0.122  1.00  0.00           C  
HETATM   42  H1  UNL     1      16.130   1.133   0.307  1.00  0.00           H  
HETATM   43  H2  UNL     1      15.105   0.752   1.718  1.00  0.00           H  
HETATM   44  H3  UNL     1      15.483   2.490   1.300  1.00  0.00           H  
HETATM   45  H4  UNL     1      15.057   1.674  -1.876  1.00  0.00           H  
HETATM   46  H5  UNL     1      14.322   3.171  -1.231  1.00  0.00           H  
HETATM   47  H6  UNL     1      13.249   1.897  -1.897  1.00  0.00           H  
HETATM   48  H7  UNL     1      12.909   0.522   1.452  1.00  0.00           H  
HETATM   49  H8  UNL     1      11.685   0.116  -1.134  1.00  0.00           H  
HETATM   50  H9  UNL     1      11.513   1.875  -0.873  1.00  0.00           H  
HETATM   51  H10 UNL     1      10.400   1.369   1.327  1.00  0.00           H  
HETATM   52  H11 UNL     1      10.496  -0.399   0.949  1.00  0.00           H  
HETATM   53  H12 UNL     1       9.852  -1.093  -1.311  1.00  0.00           H  
HETATM   54  H13 UNL     1       9.612   0.335  -2.457  1.00  0.00           H  
HETATM   55  H14 UNL     1       8.235  -0.614  -1.827  1.00  0.00           H  
HETATM   56  H15 UNL     1       8.269   2.109   0.802  1.00  0.00           H  
HETATM   57  H16 UNL     1       6.830   2.610  -1.139  1.00  0.00           H  
HETATM   58  H17 UNL     1       7.231   1.122  -1.989  1.00  0.00           H  
HETATM   59  H18 UNL     1       5.574   1.457   0.560  1.00  0.00           H  
HETATM   60  H19 UNL     1       4.907   1.136  -1.050  1.00  0.00           H  
HETATM   61  H20 UNL     1       6.263  -1.714   1.581  1.00  0.00           H  
HETATM   62  H21 UNL     1       7.254  -0.236   1.567  1.00  0.00           H  
HETATM   63  H22 UNL     1       7.693  -1.615   0.459  1.00  0.00           H  
HETATM   64  H23 UNL     1       4.442  -0.953  -1.481  1.00  0.00           H  
HETATM   65  H24 UNL     1       5.537  -3.327  -1.560  1.00  0.00           H  
HETATM   66  H25 UNL     1       6.027  -3.094   0.113  1.00  0.00           H  
HETATM   67  H26 UNL     1       4.094  -4.687  -0.161  1.00  0.00           H  
HETATM   68  H27 UNL     1       3.228  -3.494  -1.126  1.00  0.00           H  
HETATM   69  H28 UNL     1       4.907  -3.865   2.119  1.00  0.00           H  
HETATM   70  H29 UNL     1       4.123  -2.345   2.802  1.00  0.00           H  
HETATM   71  H30 UNL     1       3.349  -3.921   2.998  1.00  0.00           H  
HETATM   72  H31 UNL     1       1.560  -2.513   1.942  1.00  0.00           H  
HETATM   73  H32 UNL     1       1.492  -2.769  -1.231  1.00  0.00           H  
HETATM   74  H33 UNL     1      -0.431  -1.977   0.883  1.00  0.00           H  
HETATM   75  H34 UNL     1      -0.467  -2.171  -2.226  1.00  0.00           H  
HETATM   76  H35 UNL     1      -3.051  -0.448  -2.838  1.00  0.00           H  
HETATM   77  H36 UNL     1      -3.610  -2.234  -2.667  1.00  0.00           H  
HETATM   78  H37 UNL     1      -2.092  -1.784  -3.410  1.00  0.00           H  
HETATM   79  H38 UNL     1      -2.194  -1.596   0.969  1.00  0.00           H  
HETATM   80  H39 UNL     1      -4.341  -0.943   1.272  1.00  0.00           H  
HETATM   81  H40 UNL     1      -4.977  -0.736  -1.848  1.00  0.00           H  
HETATM   82  H41 UNL     1      -6.196  -1.361   1.596  1.00  0.00           H  
HETATM   83  H42 UNL     1      -6.131   0.414   1.656  1.00  0.00           H  
HETATM   84  H43 UNL     1      -7.679  -0.515   1.218  1.00  0.00           H  
HETATM   85  H44 UNL     1      -8.179  -0.838  -1.124  1.00  0.00           H  
HETATM   86  H45 UNL     1      -7.019  -0.349  -2.364  1.00  0.00           H  
HETATM   87  H46 UNL     1      -7.018   1.950  -1.218  1.00  0.00           H  
HETATM   88  H47 UNL     1      -8.473   1.532  -2.091  1.00  0.00           H  
HETATM   89  H48 UNL     1      -8.017   1.699   0.996  1.00  0.00           H  
HETATM   90  H49 UNL     1     -11.110   2.374  -1.348  1.00  0.00           H  
HETATM   91  H50 UNL     1     -11.683   0.793  -0.728  1.00  0.00           H  
HETATM   92  H51 UNL     1     -10.213   0.909  -1.785  1.00  0.00           H  
HETATM   93  H52 UNL     1     -10.913   2.837   1.747  1.00  0.00           H  
HETATM   94  H53 UNL     1      -9.556   1.893   2.319  1.00  0.00           H  
HETATM   95  H54 UNL     1     -11.044  -0.253   1.987  1.00  0.00           H  
HETATM   96  H55 UNL     1     -11.305   0.871   3.306  1.00  0.00           H  
HETATM   97  H56 UNL     1     -13.352  -0.154   2.334  1.00  0.00           H  
HETATM   98  H57 UNL     1     -15.937   1.494   1.143  1.00  0.00           H  
HETATM   99  H58 UNL     1     -15.180  -0.114   1.300  1.00  0.00           H  
HETATM  100  H59 UNL     1     -15.238   0.763  -0.335  1.00  0.00           H  
HETATM  101  H60 UNL     1     -13.455   2.456  -0.960  1.00  0.00           H  
HETATM  102  H61 UNL     1     -14.518   3.309   0.148  1.00  0.00           H  
HETATM  103  H62 UNL     1     -12.791   3.421   0.465  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   26   79
CONECT   26   27   80
CONECT   27   28   28   81
CONECT   28   29   30
CONECT   29   82   83   84
CONECT   30   31   85   86
CONECT   31   32   87   88
CONECT   32   33   33   89
CONECT   33   34   35
CONECT   34   90   91   92
CONECT   35   36   93   94
CONECT   36   37   95   96
CONECT   37   38   39   97
CONECT   38   39
CONECT   39   40   41
CONECT   40   98   99  100
CONECT   41  101  102  103
END

HMDB0029853
     RDKit          3D
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene
103103  0  0  0  0  0  0  0  0999 V2000
   15.2446    1.4836    0.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.4866    0.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1786    2.0969   -1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9189    0.9603    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6704    0.9111   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4684    0.6238    0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2374    0.6637   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2036   -0.2049   -1.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2208    1.4642   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    1.5071   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7645    0.9563   -0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195   -0.5193   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695   -1.0455    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1439   -1.4028   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -2.8564   -0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9208   -3.5521   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2443   -3.1940    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747   -3.3233    2.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0046   -2.7634    0.9670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803   -2.5900   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -2.1686   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9215   -1.9824   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8237   -1.4794   -2.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5773   -0.4023    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3229   -0.1213   -1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9499    1.6086    0.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7668    1.4237   -0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4216    0.8203    2.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8549    0.7931    1.8581 C   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',11,12-octahydro-y,y-carotene	HMDB

Chemical Formula

C₄₀H₆₂O

Average Molecular Weight

558.9197

Monoisotopic Molecular Weight

558.480066606

IUPAC Name

3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaen-1-yl]-2,2-dimethyloxirane

Traditional Name

3-[(3E,7E,9Z,11Z,13E,15Z,19E,23E)-3,7,11,16,20,24,28-heptamethylnonacosa-3,7,9,11,13,15,19,23,27-nonaen-1-yl]-2,2-dimethyloxirane

CAS Registry Number

51598-36-8

SMILES

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

InChI Identifier

InChI=1S/C40H62O/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/h11-12,15,18-20,23-26,29,39H,13-14,16-17,21-22,27-28,30-31H2,1-10H3/b12-11+,23-15-,33-19-,34-20-,35-24+,36-25+,37-26+,38-29+

InChI Key

URWDEZYCMUWBPQ-YOWDSOSNSA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029853)

Source

Endogenous

Endogenous (HMDB: HMDB0029853)

Plant

Plant (HMDB: HMDB0029853)

Animal

Animal (HMDB: HMDB0029853)

Exogenous

Food

Food (HMDB: HMDB0029853)

Vegetable

Fruit vegetable

Garden tomato (FooDB: FOOD00171)

Exogenous (HMDB: HMDB0029853)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0029853)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0029853)

Lipid metabolism pathway (HMDB: HMDB0029853)

Cellular process

Cell signaling (HMDB: HMDB0029853)

Biochemical process

Lipid transport (HMDB: HMDB0029853)

Role

Biological role

Energy source (HMDB: HMDB0029853)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029853)

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	0.00026 g/L	ALOGPS
logP	9.65	ALOGPS
logP	12.04	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	19	ChemAxon
Refractivity	193.29 m³·mol⁻¹	ChemAxon
Polarizability	74 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]+	239.97	31661259
DarkChem	[M-H]-	232.534	31661259
DeepCCS	[M+H]+	251.747	30932474
DeepCCS	[M-H]-	249.465	30932474
DeepCCS	[M-2H]-	282.706	30932474
DeepCCS	[M+Na]+	257.66	30932474
AllCCS	[M+H]+	252.9	32859911
AllCCS	[M+H-H2O]+	251.4	32859911
AllCCS	[M+NH4]+	254.3	32859911
AllCCS	[M+Na]+	254.7	32859911
AllCCS	[M-H]-	226.6	32859911
AllCCS	[M+Na-2H]-	230.4	32859911
AllCCS	[M+HCOO]-	234.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC1OC1(C)C	4575.9	Standard polar	33892256
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC1OC1(C)C	4058.0	Standard non polar	33892256
1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene	CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C/C=C/C=C(/C)\C=C/C=C(\C)CC\C=C(/C)CCC1OC1(C)C	3997.2	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 - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-3413950000-5bb44c6f3d3b0a0a2456	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 - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 10V, Positive-QTOF	splash10-0a4i-0331190000-860cdc929dadd5aa8e3c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 20V, Positive-QTOF	splash10-0k9b-4243940000-82940e96f0fde8344530	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 40V, Positive-QTOF	splash10-0609-8674920000-e7f201eee226e8e73bd8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 10V, Negative-QTOF	splash10-0a4i-0000090000-420a7ff8df270fb7cd1d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 20V, Negative-QTOF	splash10-0a4i-2000090000-e6a4619e047756811343	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 40V, Negative-QTOF	splash10-0a4l-9100270000-92b47f4a47766fe1020c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 10V, Negative-QTOF	splash10-0a4i-0011090000-811b5ea9ed3637d3789f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 20V, Negative-QTOF	splash10-0a4i-0131290000-5f2c3fdb38cc8d17a303	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 40V, Negative-QTOF	splash10-00di-1401910000-ca37f2a4f697d1dab02f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 10V, Positive-QTOF	splash10-0a4m-1032490000-9100d06766d35a5800f5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 20V, Positive-QTOF	splash10-0002-1100950000-ed30c10a1e7ab86a5263	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene 40V, Positive-QTOF	splash10-003l-3524920000-e36b769b29660d78e4e5	2021-09-24	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

FDB001074

KNApSAcK ID

C00057420

Chemspider ID

35013091

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750917

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 1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene (HMDB0029853)

MOL for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

3D MOL for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

3D SDF for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

3D-SDF for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

PDB for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

3D PDB for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

SMILES for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

INCHI for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

Structure for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

3D Structure for HMDB0029853 (1,2-Epoxy-1,2,7,7',8,8',11,12-octahydro-psi,psi-carotene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra