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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:05 UTC

Update Date

2022-03-07 02:52:19 UTC

HMDB ID

HMDB0029857

Secondary Accession Numbers

HMDB29857

Metabolite Identification

Common Name

Cryptochrome

Description

Cryptochrome belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units. Based on a literature review a small amount of articles have been published on Cryptochrome.

Structure

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


  Mrv0541 05061304532D          

 43 46  0  0  0  0            999 V2000
   -1.4087    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    8.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230    6.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8624    6.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5920    9.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    2.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6462    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    6.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 11  1  0  0  0  0
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 42 39  1  0  0  0  0
 43 34  1  0  0  0  0
 43 40  1  0  0  0  0
M  END

HMDB0029857
     RDKit          3D
Cryptochrome
 99102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061304532D          

 43 46  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029857

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11-,18-13+,19-14-,28-16+,29-17+,30-20-,31-21-

> <INCHI_KEY>
KCYOZNARADAZIZ-IKRNEZJGSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31636590029129

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.87

> <JCHEM_LOGP>
8.17482047033333

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7423933654223616

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
190.45069999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0029857
     RDKit          3D
Cryptochrome
 99102  0  0  0  0  0  0  0  0999 V2000
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  7 52  1  0
  8 53  1  0
  9 54  1  0
 10 55  1  0
 11 56  1  0
 13 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 15 61  1  0
 16 62  1  0
 18 63  1  0
 18 64  1  0
 18 65  1  0
 19 66  1  0
 20 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 24 72  1  0
 24 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 32 83  1  0
 33 84  1  0
 36 85  1  0
 36 86  1  0
 36 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 40 96  1  0
 42 97  1  0
 42 98  1  0
 42 99  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      -2.630   9.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.400   5.510   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.320  16.180   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.323  12.126   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.343  12.126   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.934   0.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.838  17.148   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   5.144   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.710   9.511   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.940   8.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.090  12.179   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.320   5.510   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.667  15.616   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.940  10.845   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.400   8.177   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.630  12.179   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.090   6.844   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.320  13.512   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.667  14.076   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.333  16.386   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.535  13.600   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.400  10.845   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.630   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.090  14.846   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.630  14.846   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.999  14.076   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.333  13.306   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.999  15.616   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.535  16.092   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1   28                                                            
CONECT    2   29                                                            
CONECT    3   30                                                            
CONECT    4   31                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   20                                                       
CONECT   14   19   21                                                       
CONECT   15   22   23                                                       
CONECT   16   11   28                                                       
CONECT   17   12   29                                                       
CONECT   18   13   28                                                       
CONECT   19   14   29                                                       
CONECT   20   13   30                                                       
CONECT   21   14   31                                                       
CONECT   22   15   37                                                       
CONECT   23   15   39                                                       
CONECT   24   33   35                                                       
CONECT   25   34   36                                                       
CONECT   26   32   38                                                       
CONECT   27   32   40                                                       
CONECT   28    1   16   18                                                  
CONECT   29    2   17   19                                                  
CONECT   30    3   20   33                                                  
CONECT   31    4   21   34                                                  
CONECT   32   26   27   41                                                  
CONECT   33   24   30   42                                                  
CONECT   34   25   31   43                                                  
CONECT   35   24   37   39                                                  
CONECT   36   25   38   40                                                  
CONECT   37    5    6   22   35                                             
CONECT   38    7    8   26   36                                             
CONECT   39    9   23   35   42                                             
CONECT   40   10   27   36   43                                             
CONECT   41   32                                                            
CONECT   42   33   39                                                       
CONECT   43   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   92    0
END

COMPND    HMDB0029857
HETATM    1  C1  UNL     1       7.075   0.117  -3.626  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.595  -0.255  -2.234  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.308  -0.275  -1.939  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.742  -0.606  -0.646  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.437  -0.649  -0.377  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.881  -0.973   0.922  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.654  -1.287   2.139  1.00  0.00           C  
HETATM    8  C8  UNL     1       1.548  -0.984   1.033  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.918  -1.296   2.296  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.373  -1.288   2.409  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.260  -0.974   1.372  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.612  -0.952   1.479  1.00  0.00           C  
HETATM   13  C13 UNL     1      -3.092  -1.299   2.819  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.362  -0.522   0.317  1.00  0.00           C  
HETATM   15  C15 UNL     1      -4.649  -0.444   0.188  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.559  -0.799   1.209  1.00  0.00           C  
HETATM   17  C17 UNL     1      -6.856  -0.645   1.036  1.00  0.00           C  
HETATM   18  C18 UNL     1      -7.737  -1.064   2.203  1.00  0.00           C  
HETATM   19  C19 UNL     1      -7.493  -0.053  -0.145  1.00  0.00           C  
HETATM   20  C20 UNL     1      -8.121   1.266   0.176  1.00  0.00           C  
HETATM   21  C21 UNL     1      -9.387   1.207  -0.137  1.00  0.00           C  
HETATM   22  C22 UNL     1     -10.496   2.197  -0.044  1.00  0.00           C  
HETATM   23  C23 UNL     1     -11.210   2.455  -1.332  1.00  0.00           C  
HETATM   24  C24 UNL     1      -9.935   3.547   0.422  1.00  0.00           C  
HETATM   25  C25 UNL     1     -11.485   1.642   0.988  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.151   0.221   1.347  1.00  0.00           C  
HETATM   27  O1  UNL     1     -12.205  -0.314   2.071  1.00  0.00           O  
HETATM   28  C27 UNL     1     -10.892  -0.641   0.130  1.00  0.00           C  
HETATM   29  C28 UNL     1      -9.685  -0.142  -0.658  1.00  0.00           C  
HETATM   30  C29 UNL     1      -9.993  -0.160  -2.146  1.00  0.00           C  
HETATM   31  O2  UNL     1      -8.566  -0.894  -0.469  1.00  0.00           O  
HETATM   32  C30 UNL     1       7.571  -0.654  -1.201  1.00  0.00           C  
HETATM   33  C31 UNL     1       8.438   0.459  -0.812  1.00  0.00           C  
HETATM   34  C32 UNL     1       9.706   0.124  -0.860  1.00  0.00           C  
HETATM   35  C33 UNL     1      10.966   0.802  -0.579  1.00  0.00           C  
HETATM   36  C34 UNL     1      10.773   1.841   0.547  1.00  0.00           C  
HETATM   37  C35 UNL     1      11.421   1.592  -1.769  1.00  0.00           C  
HETATM   38  C36 UNL     1      12.056  -0.145  -0.164  1.00  0.00           C  
HETATM   39  C37 UNL     1      11.731  -1.569  -0.017  1.00  0.00           C  
HETATM   40  C38 UNL     1      10.333  -2.042  -0.158  1.00  0.00           C  
HETATM   41  C39 UNL     1       9.731  -1.279  -1.350  1.00  0.00           C  
HETATM   42  C40 UNL     1      10.695  -1.519  -2.498  1.00  0.00           C  
HETATM   43  O3  UNL     1       8.466  -1.620  -1.689  1.00  0.00           O  
HETATM   44  H1  UNL     1       6.413  -0.409  -4.329  1.00  0.00           H  
HETATM   45  H2  UNL     1       6.981   1.222  -3.736  1.00  0.00           H  
HETATM   46  H3  UNL     1       8.087  -0.250  -3.796  1.00  0.00           H  
HETATM   47  H4  UNL     1       4.653  -0.006  -2.791  1.00  0.00           H  
HETATM   48  H5  UNL     1       5.383  -0.832   0.179  1.00  0.00           H  
HETATM   49  H6  UNL     1       2.768  -0.427  -1.189  1.00  0.00           H  
HETATM   50  H7  UNL     1       3.513  -2.353   2.400  1.00  0.00           H  
HETATM   51  H8  UNL     1       4.719  -1.068   1.964  1.00  0.00           H  
HETATM   52  H9  UNL     1       3.274  -0.587   2.944  1.00  0.00           H  
HETATM   53  H10 UNL     1       0.954  -0.759   0.173  1.00  0.00           H  
HETATM   54  H11 UNL     1       1.561  -1.547   3.161  1.00  0.00           H  
HETATM   55  H12 UNL     1      -0.713  -1.579   3.423  1.00  0.00           H  
HETATM   56  H13 UNL     1      -0.864  -0.718   0.384  1.00  0.00           H  
HETATM   57  H14 UNL     1      -2.288  -1.296   3.619  1.00  0.00           H  
HETATM   58  H15 UNL     1      -3.812  -0.482   3.136  1.00  0.00           H  
HETATM   59  H16 UNL     1      -3.598  -2.272   2.909  1.00  0.00           H  
HETATM   60  H17 UNL     1      -2.764  -0.216  -0.594  1.00  0.00           H  
HETATM   61  H18 UNL     1      -5.012  -0.084  -0.774  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.298  -1.265   2.183  1.00  0.00           H  
HETATM   63  H20 UNL     1      -8.689  -1.459   1.817  1.00  0.00           H  
HETATM   64  H21 UNL     1      -7.809  -0.180   2.847  1.00  0.00           H  
HETATM   65  H22 UNL     1      -7.201  -1.829   2.793  1.00  0.00           H  
HETATM   66  H23 UNL     1      -6.901   0.042  -1.041  1.00  0.00           H  
HETATM   67  H24 UNL     1      -7.580   2.089   0.590  1.00  0.00           H  
HETATM   68  H25 UNL     1     -12.141   1.847  -1.415  1.00  0.00           H  
HETATM   69  H26 UNL     1     -11.602   3.520  -1.306  1.00  0.00           H  
HETATM   70  H27 UNL     1     -10.589   2.397  -2.226  1.00  0.00           H  
HETATM   71  H28 UNL     1      -9.079   3.341   1.082  1.00  0.00           H  
HETATM   72  H29 UNL     1     -10.738   4.131   0.881  1.00  0.00           H  
HETATM   73  H30 UNL     1      -9.578   4.031  -0.511  1.00  0.00           H  
HETATM   74  H31 UNL     1     -11.322   2.263   1.917  1.00  0.00           H  
HETATM   75  H32 UNL     1     -12.530   1.778   0.690  1.00  0.00           H  
HETATM   76  H33 UNL     1     -10.267   0.284   2.026  1.00  0.00           H  
HETATM   77  H34 UNL     1     -11.884  -0.989   2.729  1.00  0.00           H  
HETATM   78  H35 UNL     1     -11.823  -0.619  -0.486  1.00  0.00           H  
HETATM   79  H36 UNL     1     -10.701  -1.676   0.479  1.00  0.00           H  
HETATM   80  H37 UNL     1     -11.057  -0.021  -2.368  1.00  0.00           H  
HETATM   81  H38 UNL     1      -9.298   0.478  -2.717  1.00  0.00           H  
HETATM   82  H39 UNL     1      -9.765  -1.217  -2.492  1.00  0.00           H  
HETATM   83  H40 UNL     1       7.113  -1.169  -0.320  1.00  0.00           H  
HETATM   84  H41 UNL     1       8.044   1.450  -0.517  1.00  0.00           H  
HETATM   85  H42 UNL     1      10.252   2.687   0.111  1.00  0.00           H  
HETATM   86  H43 UNL     1      11.816   2.171   0.797  1.00  0.00           H  
HETATM   87  H44 UNL     1      10.268   1.356   1.387  1.00  0.00           H  
HETATM   88  H45 UNL     1      10.721   1.400  -2.624  1.00  0.00           H  
HETATM   89  H46 UNL     1      11.401   2.699  -1.611  1.00  0.00           H  
HETATM   90  H47 UNL     1      12.434   1.275  -2.137  1.00  0.00           H  
HETATM   91  H48 UNL     1      12.978   0.011  -0.811  1.00  0.00           H  
HETATM   92  H49 UNL     1      12.435   0.212   0.845  1.00  0.00           H  
HETATM   93  H50 UNL     1      12.378  -2.166  -0.743  1.00  0.00           H  
HETATM   94  H51 UNL     1      12.099  -1.985   0.983  1.00  0.00           H  
HETATM   95  H52 UNL     1      10.368  -3.118  -0.517  1.00  0.00           H  
HETATM   96  H53 UNL     1       9.699  -1.997   0.730  1.00  0.00           H  
HETATM   97  H54 UNL     1      10.127  -1.397  -3.440  1.00  0.00           H  
HETATM   98  H55 UNL     1      11.533  -0.841  -2.476  1.00  0.00           H  
HETATM   99  H56 UNL     1      11.003  -2.605  -2.465  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   32
CONECT    3    4   47
CONECT    4    5    5   48
CONECT    5    6   49
CONECT    6    7    8    8
CONECT    7   50   51   52
CONECT    8    9   53
CONECT    9   10   10   54
CONECT   10   11   55
CONECT   11   12   12   56
CONECT   12   13   14
CONECT   13   57   58   59
CONECT   14   15   15   60
CONECT   15   16   61
CONECT   16   17   17   62
CONECT   17   18   19
CONECT   18   63   64   65
CONECT   19   20   31   66
CONECT   20   21   21   67
CONECT   21   22   29
CONECT   22   23   24   25
CONECT   23   68   69   70
CONECT   24   71   72   73
CONECT   25   26   74   75
CONECT   26   27   28   76
CONECT   27   77
CONECT   28   29   78   79
CONECT   29   30   31
CONECT   30   80   81   82
CONECT   32   33   43   83
CONECT   33   34   34   84
CONECT   34   35   41
CONECT   35   36   37   38
CONECT   36   85   86   87
CONECT   37   88   89   90
CONECT   38   39   91   92
CONECT   39   40   93   94
CONECT   40   41   95   96
CONECT   41   42   43
CONECT   42   97   98   99
END

HMDB0029857
     RDKit          3D
Cryptochrome
 99102  0  0  0  0  0  0  0  0999 V2000
    7.0755    0.1170   -3.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5954   -0.2554   -2.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3083   -0.2755   -1.9392 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7418   -0.6062   -0.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4372   -0.6489   -0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.9726    0.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537   -1.2871    2.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5476   -0.9839    1.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9179   -1.2964    2.2956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3729   -1.2877    2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605   -0.9738    1.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -0.9518    1.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0924   -1.2991    2.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3621   -0.5220    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6494   -0.4444    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5593   -0.7992    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8562   -0.6445    1.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7369   -1.0640    2.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4934   -0.0528   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1209    1.2663    0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3871    1.2071   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4960    2.1971   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2102    2.4549   -1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9354    3.5469    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4846    1.6424    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1513    0.2213    1.3472 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2049   -0.3138    2.0710 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8918   -0.6406    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6852   -0.1418   -0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9933   -0.1599   -2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5659   -0.8944   -0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5714   -0.6543   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4378    0.4585   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7062    0.1244   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9661    0.8017   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7732    1.8407    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4210    1.5915   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0564   -0.1453   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7309   -1.5694   -0.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3328   -2.0417   -0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7308   -1.2792   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6954   -1.5185   -2.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665   -1.6204   -1.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4134   -0.4086   -4.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    1.2219   -3.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0867   -0.2500   -3.7963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6525   -0.0057   -2.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3825   -0.8320    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678   -0.4267   -1.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.3220    2.2629    1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5295    1.7781    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2670    0.2840    2.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8839   -0.9894    2.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8231   -0.6193   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7011   -1.6764    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0568   -0.0212   -2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2979    0.4783   -2.7172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7649   -1.2168   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1129   -1.1687   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0445    1.4496   -0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    2.6872    0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8156    2.1707    0.7972 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2678    1.3558    1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7214    1.3999   -2.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4011    2.6991   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4339    1.2755   -2.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9777    0.0111   -0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4350    0.2119    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3778   -2.1659   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989   -1.9852    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3680   -3.1177   -0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993   -1.9973    0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273   -1.3968   -3.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5332   -0.8406   -2.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0033   -2.6045   -2.4652 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
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-caroten-3-ol	HMDB
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-beta,beta-caroten-3-ol	HMDB
Cryptochromes	MeSH
Cryptochrome	MeSH
Cryptochrome proteins	MeSH

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2Z,4Z,6E,8Z,10E,12E,14Z)-15-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-6,11-dimethylhexadeca-2,4,6,8,10,12,14-heptaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

73745-06-9

SMILES

C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O3/c1-28(18-13-20-30(3)33-24-35-37(5,6)22-15-23-39(35,9)42-33)16-11-12-17-29(2)19-14-21-31(4)34-25-36-38(7,8)26-32(41)27-40(36,10)43-34/h11-14,16-21,24-25,32-34,41H,15,22-23,26-27H2,1-10H3/b12-11-,18-13+,19-14-,28-16+,29-17+,30-20-,31-21-

InChI Key

KCYOZNARADAZIZ-IKRNEZJGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetraterpenoids. These are terpenoid molecules containing 10 consecutively linked isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Tetraterpenoids

Alternative Parents

Substituents

Tetraterpenoid
Benzofuran
Dihydrofuran
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0029857)
Cell membrane (HMDB: HMDB0029857)

Cellular substructure

Extracellular (HMDB: HMDB0029857)
Membrane (HMDB: HMDB0029857)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0029857)

Source

Endogenous

Endogenous (HMDB: HMDB0029857)

Plant

Plant (HMDB: HMDB0029857)

Animal

Animal (HMDB: HMDB0029857)

Exogenous

Food

Food (HMDB: HMDB0029857)

Fruit

Tropical fruit

Star fruit (FooDB: FOOD00023)

Drupe

Peach (FooDB: FOOD00149)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0029857)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0029857)

Cellular process

Cell signaling (HMDB: HMDB0029857)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0029857)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0029857)

Nutrient

Nutrient (HMDB: HMDB0029857)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0029857)

Emulsifier (HMDB: HMDB0029857)

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	1.1e-08 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00042 g/L	ALOGPS
logP	8.87	ALOGPS
logP	8.17	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	190.45 m³·mol⁻¹	ChemAxon
Polarizability	70.32 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	242.064	31661259
DarkChem	[M-H]-	235.626	31661259
DeepCCS	[M+H]+	261.93	30932474
DeepCCS	[M-H]-	260.105	30932474
DeepCCS	[M-2H]-	293.349	30932474
DeepCCS	[M+Na]+	267.536	30932474
AllCCS	[M+H]+	260.1	32859911
AllCCS	[M+H-H2O]+	258.6	32859911
AllCCS	[M+NH4]+	261.6	32859911
AllCCS	[M+Na]+	262.0	32859911
AllCCS	[M-H]-	236.6	32859911
AllCCS	[M+Na-2H]-	240.8	32859911
AllCCS	[M+HCOO]-	245.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptochrome	C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	5341.5	Standard polar	33892256
Cryptochrome	C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4462.2	Standard non polar	33892256
Cryptochrome	C\C(\C=C\C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1)=C/C=C\C=C(/C)\C=C/C=C(/C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4417.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptochrome,1TMS,isomer #1	C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CCCC2(C)O1	4229.6	Semi standard non polar	33892256
Cryptochrome,1TBDMS,isomer #1	C/C(=C/C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(/C)C1C=C2C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)O1)C1C=C2C(C)(C)CCCC2(C)O1	4472.2	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 - Cryptochrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-014r-0800190000-7697bcb9cbdee59d6593	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochrome GC-MS (1 TMS) - 70eV, Positive	splash10-0006-3530119000-7901681b3ecf3ec244f9	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochrome GC-MS ("Cryptochrome,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptochrome GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	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 - Cryptochrome 10V, Positive-QTOF	splash10-014r-0433090000-e09e253115e51e590cd2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 20V, Positive-QTOF	splash10-00tb-0469100000-62af75f90bbbad937f56	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 40V, Positive-QTOF	splash10-06sr-6849300000-bc12b2b9cefaa682467a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 10V, Negative-QTOF	splash10-001i-0000190000-f7753ca3a4510c706e80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 20V, Negative-QTOF	splash10-00lr-0600190000-ec344498ec151511338b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 40V, Negative-QTOF	splash10-0gb9-0900660000-3b89630944f55844b706	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 10V, Negative-QTOF	splash10-001i-0000090000-bee19f4fb1351d3db7b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 20V, Negative-QTOF	splash10-001i-0013090000-00f018a248f177debe62	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 40V, Negative-QTOF	splash10-001i-0092040000-a6350e14ae5f484f9a88	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 10V, Positive-QTOF	splash10-000i-0124290000-3e94fc193f027ade5411	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 20V, Positive-QTOF	splash10-00ri-2457090000-fab5c58253ac856f3d46	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptochrome 40V, Positive-QTOF	splash10-00ps-2926110000-6901a6bcb376afda0f15	2021-09-22	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

FDB001079

KNApSAcK ID

C00022957

Chemspider ID

35013093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cryptochrome

METLIN ID

Not Available

PubChem Compound

131750919

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1811811

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Vandenbussche F, Habricot Y, Condiff AS, Maldiney R, Van der Straeten D, Ahmad M: HY5 is a point of convergence between cryptochrome and cytokinin signalling pathways in Arabidopsis thaliana. Plant J. 2007 Feb;49(3):428-41. Epub 2007 Jan 1. [PubMed:17217468 ]
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 Cryptochrome (HMDB0029857)

MOL for HMDB0029857 (Cryptochrome)

3D MOL for HMDB0029857 (Cryptochrome)

3D SDF for HMDB0029857 (Cryptochrome)

3D-SDF for HMDB0029857 (Cryptochrome)

PDB for HMDB0029857 (Cryptochrome)

3D PDB for HMDB0029857 (Cryptochrome)

SMILES for HMDB0029857 (Cryptochrome)

INCHI for HMDB0029857 (Cryptochrome)

Structure for HMDB0029857 (Cryptochrome)

3D Structure for HMDB0029857 (Cryptochrome)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra