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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 19:49:51 UTC

Update Date

2022-03-07 02:54:16 UTC

HMDB ID

HMDB0034902

Secondary Accession Numbers

HMDB34902

Metabolite Identification

Common Name

2,6-Cyclolycopene-1,5-diol

Description

2,6-Cyclolycopene-1,5-diol 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 2,6-Cyclolycopene-1,5-diol.

Structure

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


  Mrv0541 05061308082D          

 42 42  0  0  0  0            999 V2000
  -12.3581   13.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9604   13.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4535    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146   -1.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 42 40  1  0  0  0  0
M  END

HMDB0034902
     RDKit          3D
2,6-Cyclolycopene-1,5-diol
100100  0  0  0  0  0  0  0  0999 V2000
   14.3074   -3.5435   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061308082D          

 42 42  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0034902

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(CCC1(C)O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+

> <INCHI_KEY>
VDFVQEJGOSCZNZ-HNNISBQLSA-N

> <FORMULA>
C40H58O2

> <MOLECULAR_WEIGHT>
570.8873

> <EXACT_MASS>
570.4436811

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
75.20273175377989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol

> <ALOGPS_LOGP>
8.35

> <JCHEM_LOGP>
9.255797562000001

> <ALOGPS_LOGS>
-5.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.217582984235822

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.547695869636073

> <JCHEM_PKA_STRONGEST_BASIC>
-2.779171796453733

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
197.64020000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034902
     RDKit          3D
2,6-Cyclolycopene-1,5-diol
100100  0  0  0  0  0  0  0  0999 V2000
   14.3074   -3.5435   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 70  1  0
 21 71  1  0
 22 72  1  0
 24 73  1  0
 24 74  1  0
 24 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 29 79  1  0
 29 80  1  0
 29 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 33 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
 36 91  1  0
 37 92  1  0
 38 93  1  0
 38 94  1  0
 39 95  1  0
 39 96  1  0
 41 97  1  0
 41 98  1  0
 41 99  1  0
 42100  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     -23.068  25.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.459  25.992   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.751  14.099   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.149   6.567   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -16.890  22.028   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.320  18.063   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.580   2.603   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.521  -2.782   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.631  -2.441   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.110  11.086   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.790   9.580   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.819  22.979   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -12.680  15.050   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.249  19.015   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.220   5.615   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.284  23.455   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.575  11.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -7.325   9.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -19.499  21.473   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.360  13.544   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.540   7.122   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.714  19.491   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.144  15.526   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -15.929  17.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.756   5.139   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.971   3.157   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.651   1.651   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -21.604  24.962   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.895  13.068   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -7.005   7.597   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -18.034  20.997   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -14.465  17.033   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.436   3.633   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.861  -0.631   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.090   3.224   0.000  0.00  0.00           O+0
CONECT    1   31                                                            
CONECT    2   31                                                            
CONECT    3   32                                                            
CONECT    4   33                                                            
CONECT    5   34                                                            
CONECT    6   35                                                            
CONECT    7   36                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   18                                                       
CONECT   12   11   19                                                       
CONECT   13   17   20                                                       
CONECT   14   21   24                                                       
CONECT   15   23   25                                                       
CONECT   16   22   26                                                       
CONECT   17   13   31                                                       
CONECT   18   11   32                                                       
CONECT   19   12   33                                                       
CONECT   20   13   34                                                       
CONECT   21   14   32                                                       
CONECT   22   16   33                                                       
CONECT   23   15   34                                                       
CONECT   24   14   35                                                       
CONECT   25   15   35                                                       
CONECT   26   16   36                                                       
CONECT   27   28   36                                                       
CONECT   28   27   38                                                       
CONECT   29   30   37                                                       
CONECT   30   29   40                                                       
CONECT   31    1    2   17                                                  
CONECT   32    3   18   21                                                  
CONECT   33    4   19   22                                                  
CONECT   34    5   20   23                                                  
CONECT   35    6   24   25                                                  
CONECT   36    7   26   27                                                  
CONECT   37   29   38   39                                                  
CONECT   38   28   37   40                                                  
CONECT   39    8    9   37   41                                             
CONECT   40   10   30   38   42                                             
CONECT   41   39                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   84    0
END

COMPND    HMDB0034902
HETATM    1  C1  UNL     1      14.307  -3.543  -1.572  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.064  -2.156  -2.036  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.446  -1.933  -3.402  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.370  -1.118  -1.292  1.00  0.00           C  
HETATM    5  C5  UNL     1      14.971  -1.259   0.041  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.087  -0.557   1.040  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.717  -1.061   1.115  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.375  -2.467   1.474  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.710  -0.236   0.864  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.344  -0.709   0.931  1.00  0.00           C  
HETATM   11  C11 UNL     1       9.305   0.063   0.704  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.962  -0.520   0.798  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.834  -1.962   1.104  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.878   0.186   0.610  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.511  -0.286   0.680  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.460   0.529   0.487  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.132  -0.028   0.578  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.997  -1.479   0.855  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.046   0.698   0.427  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.722   0.173   0.526  1.00  0.00           C  
HETATM   21  C21 UNL     1      -0.316   1.007   0.324  1.00  0.00           C  
HETATM   22  C22 UNL     1      -1.673   0.525   0.426  1.00  0.00           C  
HETATM   23  C23 UNL     1      -2.722   1.295   0.221  1.00  0.00           C  
HETATM   24  C24 UNL     1      -2.479   2.714  -0.135  1.00  0.00           C  
HETATM   25  C25 UNL     1      -4.083   0.755   0.430  1.00  0.00           C  
HETATM   26  C26 UNL     1      -5.190   1.424   0.240  1.00  0.00           C  
HETATM   27  C27 UNL     1      -6.511   0.854   0.467  1.00  0.00           C  
HETATM   28  C28 UNL     1      -7.623   1.546   0.250  1.00  0.00           C  
HETATM   29  C29 UNL     1      -7.439   2.918  -0.239  1.00  0.00           C  
HETATM   30  C30 UNL     1      -8.936   1.008   0.535  1.00  0.00           C  
HETATM   31  C31 UNL     1     -10.061   1.632   0.326  1.00  0.00           C  
HETATM   32  C32 UNL     1     -11.418   1.127   0.604  1.00  0.00           C  
HETATM   33  C33 UNL     1     -12.378   1.224  -0.558  1.00  0.00           C  
HETATM   34  C34 UNL     1     -11.773   1.063  -1.908  1.00  0.00           C  
HETATM   35  C35 UNL     1     -12.885   1.195  -2.957  1.00  0.00           C  
HETATM   36  C36 UNL     1     -11.168  -0.306  -2.152  1.00  0.00           C  
HETATM   37  O1  UNL     1     -10.872   2.079  -2.205  1.00  0.00           O  
HETATM   38  C37 UNL     1     -13.435   0.167  -0.298  1.00  0.00           C  
HETATM   39  C38 UNL     1     -13.049  -0.533   0.983  1.00  0.00           C  
HETATM   40  C39 UNL     1     -11.565  -0.197   1.216  1.00  0.00           C  
HETATM   41  C40 UNL     1     -11.382  -0.133   2.742  1.00  0.00           C  
HETATM   42  O2  UNL     1     -10.857  -1.256   0.775  1.00  0.00           O  
HETATM   43  H1  UNL     1      14.038  -3.633  -0.520  1.00  0.00           H  
HETATM   44  H2  UNL     1      13.657  -4.222  -2.202  1.00  0.00           H  
HETATM   45  H3  UNL     1      15.368  -3.813  -1.812  1.00  0.00           H  
HETATM   46  H4  UNL     1      12.357  -1.801  -3.263  1.00  0.00           H  
HETATM   47  H5  UNL     1      13.730  -2.780  -4.047  1.00  0.00           H  
HETATM   48  H6  UNL     1      13.851  -0.994  -3.828  1.00  0.00           H  
HETATM   49  H7  UNL     1      14.162  -0.122  -1.700  1.00  0.00           H  
HETATM   50  H8  UNL     1      15.956  -0.707   0.097  1.00  0.00           H  
HETATM   51  H9  UNL     1      15.197  -2.286   0.346  1.00  0.00           H  
HETATM   52  H10 UNL     1      14.087   0.522   0.745  1.00  0.00           H  
HETATM   53  H11 UNL     1      14.545  -0.630   2.068  1.00  0.00           H  
HETATM   54  H12 UNL     1      11.772  -2.952   0.658  1.00  0.00           H  
HETATM   55  H13 UNL     1      11.767  -2.459   2.398  1.00  0.00           H  
HETATM   56  H14 UNL     1      13.267  -3.068   1.693  1.00  0.00           H  
HETATM   57  H15 UNL     1      11.881   0.805   0.602  1.00  0.00           H  
HETATM   58  H16 UNL     1      10.195  -1.771   1.193  1.00  0.00           H  
HETATM   59  H17 UNL     1       9.457   1.091   0.457  1.00  0.00           H  
HETATM   60  H18 UNL     1       8.151  -2.153   2.159  1.00  0.00           H  
HETATM   61  H19 UNL     1       6.854  -2.404   0.867  1.00  0.00           H  
HETATM   62  H20 UNL     1       8.541  -2.527   0.408  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.037   1.252   0.375  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.308  -1.320   0.900  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.701   1.555   0.274  1.00  0.00           H  
HETATM   66  H24 UNL     1       2.001  -1.872   0.951  1.00  0.00           H  
HETATM   67  H25 UNL     1       3.535  -1.745   1.801  1.00  0.00           H  
HETATM   68  H26 UNL     1       3.573  -2.008   0.038  1.00  0.00           H  
HETATM   69  H27 UNL     1       2.222   1.764   0.212  1.00  0.00           H  
HETATM   70  H28 UNL     1       0.418  -0.834   0.747  1.00  0.00           H  
HETATM   71  H29 UNL     1      -0.123   2.030   0.082  1.00  0.00           H  
HETATM   72  H30 UNL     1      -1.868  -0.532   0.686  1.00  0.00           H  
HETATM   73  H31 UNL     1      -2.287   2.770  -1.240  1.00  0.00           H  
HETATM   74  H32 UNL     1      -3.397   3.334   0.077  1.00  0.00           H  
HETATM   75  H33 UNL     1      -1.682   3.195   0.459  1.00  0.00           H  
HETATM   76  H34 UNL     1      -4.198  -0.281   0.770  1.00  0.00           H  
HETATM   77  H35 UNL     1      -5.130   2.452  -0.101  1.00  0.00           H  
HETATM   78  H36 UNL     1      -6.589  -0.152   0.820  1.00  0.00           H  
HETATM   79  H37 UNL     1      -6.981   3.589   0.520  1.00  0.00           H  
HETATM   80  H38 UNL     1      -8.345   3.433  -0.583  1.00  0.00           H  
HETATM   81  H39 UNL     1      -6.784   2.875  -1.167  1.00  0.00           H  
HETATM   82  H40 UNL     1      -8.979   0.017   0.957  1.00  0.00           H  
HETATM   83  H41 UNL     1     -10.035   2.650  -0.108  1.00  0.00           H  
HETATM   84  H42 UNL     1     -11.832   1.861   1.369  1.00  0.00           H  
HETATM   85  H43 UNL     1     -12.922   2.210  -0.574  1.00  0.00           H  
HETATM   86  H44 UNL     1     -12.930   2.246  -3.356  1.00  0.00           H  
HETATM   87  H45 UNL     1     -12.762   0.459  -3.760  1.00  0.00           H  
HETATM   88  H46 UNL     1     -13.848   1.011  -2.443  1.00  0.00           H  
HETATM   89  H47 UNL     1     -10.161  -0.341  -1.695  1.00  0.00           H  
HETATM   90  H48 UNL     1     -10.990  -0.431  -3.261  1.00  0.00           H  
HETATM   91  H49 UNL     1     -11.755  -1.138  -1.784  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.096   1.731  -2.705  1.00  0.00           H  
HETATM   93  H51 UNL     1     -13.592  -0.524  -1.134  1.00  0.00           H  
HETATM   94  H52 UNL     1     -14.449   0.629  -0.101  1.00  0.00           H  
HETATM   95  H53 UNL     1     -13.190  -1.621   0.907  1.00  0.00           H  
HETATM   96  H54 UNL     1     -13.611  -0.113   1.844  1.00  0.00           H  
HETATM   97  H55 UNL     1     -10.307  -0.038   2.954  1.00  0.00           H  
HETATM   98  H56 UNL     1     -11.779  -1.010   3.255  1.00  0.00           H  
HETATM   99  H57 UNL     1     -11.916   0.751   3.164  1.00  0.00           H  
HETATM  100  H58 UNL     1     -10.515  -1.856   1.514  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    4    4
CONECT    3   46   47   48
CONECT    4    5   49
CONECT    5    6   50   51
CONECT    6    7   52   53
CONECT    7    8    9    9
CONECT    8   54   55   56
CONECT    9   10   57
CONECT   10   11   11   58
CONECT   11   12   59
CONECT   12   13   14   14
CONECT   13   60   61   62
CONECT   14   15   63
CONECT   15   16   16   64
CONECT   16   17   65
CONECT   17   18   19   19
CONECT   18   66   67   68
CONECT   19   20   69
CONECT   20   21   21   70
CONECT   21   22   71
CONECT   22   23   23   72
CONECT   23   24   25
CONECT   24   73   74   75
CONECT   25   26   26   76
CONECT   26   27   77
CONECT   27   28   28   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   30   31   31   82
CONECT   31   32   83
CONECT   32   33   40   84
CONECT   33   34   38   85
CONECT   34   35   36   37
CONECT   35   86   87   88
CONECT   36   89   90   91
CONECT   37   92
CONECT   38   39   93   94
CONECT   39   40   95   96
CONECT   40   41   42
CONECT   41   97   98   99
CONECT   42  100
END

HMDB0034902
     RDKit          3D
2,6-Cyclolycopene-1,5-diol
100100  0  0  0  0  0  0  0  0999 V2000
   14.3074   -3.5435   -1.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0637   -2.1559   -2.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4465   -1.9329   -3.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3703   -1.1182   -1.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9709   -1.2594    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0869   -0.5574    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7169   -1.0609    1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3755   -2.4673    1.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7102   -0.2364    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3442   -0.7092    0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3050    0.0635    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9617   -0.5203    0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336   -1.9624    1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8780    0.1865    0.6096 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -0.2864    0.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4597    0.5293    0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.0284    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9969   -1.4788    0.8551 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    0.6984    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.1734    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    1.0070    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6726    0.5250    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.2952    0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    2.7140   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0827    0.7553    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1899    1.4244    0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5113    0.8538    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6230    1.5460    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4390    2.9184   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9357    1.0084    0.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0613    1.6317    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4183    1.1266    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3783    1.2238   -0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7731    1.0629   -1.9079 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5153   -1.8559    1.5141 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
1,2,5,6-tetrahydro-2,6-cyclo-Psi,psi-carotene-1,5-diol	HMDB
1,5-Dihydroxyiridanyllycopene	HMDB
2-(3,7,12,16,20,24-Hexamethyl-1,3,5,7,9,11,13,15,17,19,23-pentacosaundecaenyl)-3-hydroxy-a,a,3-trimethylcyclopentanemethanol, 9ci	HMDB

Chemical Formula

C₄₀H₅₈O₂

Average Molecular Weight

570.8873

Monoisotopic Molecular Weight

570.4436811

IUPAC Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol

Traditional Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3-(2-hydroxypropan-2-yl)-1-methylcyclopentan-1-ol

CAS Registry Number

223744-29-4

SMILES

CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(CCC1(C)O)C(C)(C)O

InChI Identifier

InChI=1S/C40H58O2/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-38-37(39(8,9)41)29-30-40(38,10)42/h11-12,14-19,21-28,37-38,41-42H,13,20,29-30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChI Key

VDFVQEJGOSCZNZ-HNNISBQLSA-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
Cyclopentanol
Tertiary alcohol
Cyclic alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034902)
Cell membrane (HMDB: HMDB0034902)

Biofluid or Excreta

Blood (HMDB: HMDB0034902)
Breast milk (HMDB: HMDB0034902)

Excreta

Biofluid or Excreta

Breast Milk (PMID: 9164160)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 9164160)

Cellular substructure

Extracellular (HMDB: HMDB0034902)
Membrane (HMDB: HMDB0034902)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034902)

Source

Endogenous

Endogenous (HMDB: HMDB0034902)

Animal

Animal (HMDB: HMDB0034902)

Exogenous

Food

Food (HMDB: HMDB0034902)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034902)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034902)

Cellular process

Cell signaling (HMDB: HMDB0034902)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034902)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034902)

Nutrient

Nutrient (HMDB: HMDB0034902)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034902)

Emulsifier (HMDB: HMDB0034902)

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	0.00067 g/L	ALOGPS
logP	8.35	ALOGPS
logP	9.26	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	14.55	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	197.64 m³·mol⁻¹	ChemAxon
Polarizability	75.2 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]+	250.937	31661259
DarkChem	[M-H]-	246.728	31661259
DeepCCS	[M+H]+	257.505	30932474
DeepCCS	[M-H]-	255.68	30932474
DeepCCS	[M-2H]-	288.924	30932474
DeepCCS	[M+Na]+	263.111	30932474
AllCCS	[M+H]+	254.3	32859911
AllCCS	[M+H-H2O]+	252.7	32859911
AllCCS	[M+NH4]+	255.8	32859911
AllCCS	[M+Na]+	256.2	32859911
AllCCS	[M-H]-	229.7	32859911
AllCCS	[M+Na-2H]-	233.6	32859911
AllCCS	[M+HCOO]-	238.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2,6-Cyclolycopene-1,5-diol	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(CCC1(C)O)C(C)(C)O	6243.8	Standard polar	33892256
2,6-Cyclolycopene-1,5-diol	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(CCC1(C)O)C(C)(C)O	4534.7	Standard non polar	33892256
2,6-Cyclolycopene-1,5-diol	CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1C(CCC1(C)O)C(C)(C)O	4137.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2,6-Cyclolycopene-1,5-diol,1TMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O)CCC1(C)O[Si](C)(C)C	4604.4	Semi standard non polar	33892256
2,6-Cyclolycopene-1,5-diol,1TMS,isomer #2	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O[Si](C)(C)C)CCC1(C)O	4640.0	Semi standard non polar	33892256
2,6-Cyclolycopene-1,5-diol,2TMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O[Si](C)(C)C)CCC1(C)O[Si](C)(C)C	4638.0	Semi standard non polar	33892256
2,6-Cyclolycopene-1,5-diol,1TBDMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O)CCC1(C)O[Si](C)(C)C(C)(C)C	4824.5	Semi standard non polar	33892256
2,6-Cyclolycopene-1,5-diol,1TBDMS,isomer #2	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC1(C)O	4854.7	Semi standard non polar	33892256
2,6-Cyclolycopene-1,5-diol,2TBDMS,isomer #1	CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1C(C(C)(C)O[Si](C)(C)C(C)(C)C)CCC1(C)O[Si](C)(C)C(C)(C)C	5103.0	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 - 2,6-Cyclolycopene-1,5-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-7000390000-0d8edcaf50a9d987d485	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (1 TMS) - 70eV, Positive	splash10-004i-9000047000-649b9b32b7706dffffe3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS ("2,6-Cyclolycopene-1,5-diol,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2,6-Cyclolycopene-1,5-diol GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 30V, Positive-QTOF	splash10-00di-0941010000-4e7c8745d692bfd6b60c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 30V, Positive-QTOF	splash10-00di-0941010000-439a44beffd4041895d9	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 10V, Positive-QTOF	splash10-0udr-0101190000-2953ab388769e46287a2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 20V, Positive-QTOF	splash10-0f6t-3859760000-9f01ed82517389dc8e2f	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 40V, Positive-QTOF	splash10-0kbb-3559710000-8e30f33290172b460def	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 10V, Negative-QTOF	splash10-014i-0000090000-e14dfd18875c49d752ba	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 20V, Negative-QTOF	splash10-0gb9-0000190000-2888523b8d8e257dd784	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 40V, Negative-QTOF	splash10-0f9b-3401960000-7ea7d9bddcd5748aa6fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 10V, Positive-QTOF	splash10-0ukd-1042690000-90d87082f088a3eea3fb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 20V, Positive-QTOF	splash10-01q9-6023920000-a8a206691acbf2b2ef9a	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 40V, Positive-QTOF	splash10-0pvi-8528930000-41aba1d33aa23e4ef449	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 10V, Negative-QTOF	splash10-014i-0100190000-abf6d900788f59c96b05	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 20V, Negative-QTOF	splash10-015i-0734970000-29df4e37b1f3cbc20987	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2,6-Cyclolycopene-1,5-diol 40V, Negative-QTOF	splash10-0f79-0403930000-355870f4d52f07e508cd	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Breast Milk

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details
Breast Milk	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Female	Normal	9164160	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013481

KNApSAcK ID

C00022896

Chemspider ID

8069964

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9894294

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 2,6-Cyclolycopene-1,5-diol (HMDB0034902)

MOL for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

3D MOL for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

3D SDF for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

3D-SDF for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

PDB for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

3D PDB for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

SMILES for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

INCHI for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

Structure for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

3D Structure for HMDB0034902 (2,6-Cyclolycopene-1,5-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra