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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:03 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036870

Secondary Accession Numbers

HMDB36870

Metabolite Identification

Common Name

Cryptoflavin

Description

Cryptoflavin belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. Based on a literature review a small amount of articles have been published on Cryptoflavin.

Structure

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


  Mrv0541 05061309232D          

 42 44  0  0  0  0            999 V2000
   -5.1212    5.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1681    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6270    7.3367    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

HMDB0036870
     RDKit          3D
Cryptoflavin
 98100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309232D          

 42 44  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036870

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

> <INCHI_KEY>
WEJIOGMJJWSQFC-NNAJIMERSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.32735360648499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.03

> <JCHEM_LOGP>
8.992488524666665

> <ALOGPS_LOGS>
-6.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0894999613387033

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
191.8878

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036870
     RDKit          3D
Cryptoflavin
 98100  0  0  0  0  0  0  0  0999 V2000
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 29 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
 38 90  1  0
 38 91  1  0
 38 92  1  0
 39 93  1  0
 39 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 42 98  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      -9.560  10.845   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.710   4.176   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.180  13.512   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     -18.800   8.177   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -19.837  13.695   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.123  12.705   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.429   0.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.020   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.250   6.844   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -12.640  10.845   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.630   4.176   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -9.560   8.177   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.710   6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.870   9.511   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -14.180  10.845   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.400   5.510   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     -16.490  12.179   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.260  10.845   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -21.110   9.511   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -21.110  12.179   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -10.330   9.511   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.940   5.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.950  12.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -19.570   9.511   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -21.880  10.845   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -18.800  10.845   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -19.570  12.179   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -23.420  10.845   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.126   1.597   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   16                                                       
CONECT   12   11   17                                                       
CONECT   13   18   19                                                       
CONECT   14   20   21                                                       
CONECT   15   24   25                                                       
CONECT   16   11   29                                                       
CONECT   17   12   30                                                       
CONECT   18   13   29                                                       
CONECT   19   13   31                                                       
CONECT   20   14   30                                                       
CONECT   21   14   32                                                       
CONECT   22   23   31                                                       
CONECT   23   22   35                                                       
CONECT   24   15   38                                                       
CONECT   25   15   40                                                       
CONECT   26   33   34                                                       
CONECT   27   36   37                                                       
CONECT   28   34   39                                                       
CONECT   29    1   16   18                                                  
CONECT   30    2   17   20                                                  
CONECT   31    3   19   22                                                  
CONECT   32    4   21   36                                                  
CONECT   33    5   26   35                                                  
CONECT   34   26   28   41                                                  
CONECT   35   23   33   39                                                  
CONECT   36   27   32   42                                                  
CONECT   37   27   38   40                                                  
CONECT   38    6    7   24   37                                             
CONECT   39    8    9   28   35                                             
CONECT   40   10   25   37   42                                             
CONECT   41   34                                                            
CONECT   42   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   88    0
END

COMPND    HMDB0036870
HETATM    1  C1  UNL     1     -12.334  -2.277   1.656  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.415  -0.796   1.515  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.331  -0.087   1.271  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.055  -0.793   1.140  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.900  -0.267   0.904  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.675  -1.084   0.794  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.806  -2.547   0.965  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.515  -0.549   0.562  1.00  0.00           C  
HETATM    9  C9  UNL     1      -5.276  -1.284   0.442  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.137  -0.598   0.217  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.838  -1.238   0.079  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.580  -2.681   0.137  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.786  -0.430  -0.123  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.437  -0.959  -0.277  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.577  -0.110  -0.459  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.910  -0.646  -0.611  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.933   0.210  -0.785  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.629   1.638  -0.809  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.234  -0.397  -0.931  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.328   0.358  -1.087  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.607  -0.321  -1.229  1.00  0.00           C  
HETATM   22  C22 UNL     1       7.781   0.298  -1.369  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.830   1.759  -1.386  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.981  -0.563  -1.454  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.841  -0.568  -0.280  1.00  0.00           C  
HETATM   26  C26 UNL     1      11.011  -0.078  -0.597  1.00  0.00           C  
HETATM   27  C27 UNL     1      12.249   0.130   0.241  1.00  0.00           C  
HETATM   28  C28 UNL     1      12.419  -1.056   1.199  1.00  0.00           C  
HETATM   29  C29 UNL     1      12.241   1.380   1.032  1.00  0.00           C  
HETATM   30  C30 UNL     1      13.442   0.090  -0.673  1.00  0.00           C  
HETATM   31  C31 UNL     1      13.171  -0.918  -1.768  1.00  0.00           C  
HETATM   32  C32 UNL     1      12.185  -0.353  -2.737  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.998   0.294  -2.025  1.00  0.00           C  
HETATM   34  C34 UNL     1      11.081   1.812  -2.242  1.00  0.00           C  
HETATM   35  O1  UNL     1       9.782  -0.110  -2.498  1.00  0.00           O  
HETATM   36  C35 UNL     1     -11.344   1.385   1.132  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.845   1.775  -0.268  1.00  0.00           C  
HETATM   38  C37 UNL     1     -10.428   2.072   2.130  1.00  0.00           C  
HETATM   39  C38 UNL     1     -12.723   2.008   1.248  1.00  0.00           C  
HETATM   40  C39 UNL     1     -13.593   1.253   2.189  1.00  0.00           C  
HETATM   41  O2  UNL     1     -14.858   1.832   2.224  1.00  0.00           O  
HETATM   42  C40 UNL     1     -13.761  -0.169   1.668  1.00  0.00           C  
HETATM   43  H1  UNL     1     -11.794  -2.573   2.564  1.00  0.00           H  
HETATM   44  H2  UNL     1     -13.341  -2.732   1.731  1.00  0.00           H  
HETATM   45  H3  UNL     1     -11.841  -2.754   0.780  1.00  0.00           H  
HETATM   46  H4  UNL     1     -10.067  -1.896   1.253  1.00  0.00           H  
HETATM   47  H5  UNL     1      -8.782   0.782   0.772  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.886  -3.114   0.890  1.00  0.00           H  
HETATM   49  H7  UNL     1      -8.398  -2.804   1.875  1.00  0.00           H  
HETATM   50  H8  UNL     1      -8.462  -2.885   0.110  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.503   0.544   0.453  1.00  0.00           H  
HETATM   52  H10 UNL     1      -5.156  -2.335   0.510  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.218   0.473   0.140  1.00  0.00           H  
HETATM   54  H12 UNL     1      -3.444  -3.315   0.388  1.00  0.00           H  
HETATM   55  H13 UNL     1      -2.204  -3.056  -0.855  1.00  0.00           H  
HETATM   56  H14 UNL     1      -1.757  -2.888   0.879  1.00  0.00           H  
HETATM   57  H15 UNL     1      -1.926   0.631  -0.175  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.306  -2.035  -0.242  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.382   0.964  -0.487  1.00  0.00           H  
HETATM   60  H18 UNL     1       2.079  -1.710  -0.583  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.838   1.825  -1.584  1.00  0.00           H  
HETATM   62  H20 UNL     1       2.310   1.988   0.199  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.505   2.222  -1.089  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.336  -1.491  -0.916  1.00  0.00           H  
HETATM   65  H23 UNL     1       5.251   1.409  -1.108  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.598  -1.428  -1.225  1.00  0.00           H  
HETATM   67  H25 UNL     1       6.866   2.273  -1.284  1.00  0.00           H  
HETATM   68  H26 UNL     1       8.251   2.159  -2.350  1.00  0.00           H  
HETATM   69  H27 UNL     1       8.466   2.157  -0.559  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.631  -1.616  -1.665  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.495  -0.943   0.699  1.00  0.00           H  
HETATM   72  H30 UNL     1      12.383  -2.012   0.635  1.00  0.00           H  
HETATM   73  H31 UNL     1      11.549  -1.039   1.873  1.00  0.00           H  
HETATM   74  H32 UNL     1      13.395  -0.943   1.703  1.00  0.00           H  
HETATM   75  H33 UNL     1      11.204   1.579   1.375  1.00  0.00           H  
HETATM   76  H34 UNL     1      12.833   1.238   1.981  1.00  0.00           H  
HETATM   77  H35 UNL     1      12.713   2.229   0.518  1.00  0.00           H  
HETATM   78  H36 UNL     1      13.707   1.047  -1.138  1.00  0.00           H  
HETATM   79  H37 UNL     1      14.345  -0.320  -0.126  1.00  0.00           H  
HETATM   80  H38 UNL     1      12.764  -1.876  -1.372  1.00  0.00           H  
HETATM   81  H39 UNL     1      14.112  -1.127  -2.327  1.00  0.00           H  
HETATM   82  H40 UNL     1      11.781  -1.075  -3.466  1.00  0.00           H  
HETATM   83  H41 UNL     1      12.735   0.428  -3.327  1.00  0.00           H  
HETATM   84  H42 UNL     1      12.128   2.134  -2.481  1.00  0.00           H  
HETATM   85  H43 UNL     1      10.667   2.351  -1.390  1.00  0.00           H  
HETATM   86  H44 UNL     1      10.486   2.026  -3.144  1.00  0.00           H  
HETATM   87  H45 UNL     1     -10.482   0.874  -0.829  1.00  0.00           H  
HETATM   88  H46 UNL     1     -10.041   2.527  -0.229  1.00  0.00           H  
HETATM   89  H47 UNL     1     -11.707   2.174  -0.842  1.00  0.00           H  
HETATM   90  H48 UNL     1     -11.052   2.690   2.823  1.00  0.00           H  
HETATM   91  H49 UNL     1      -9.701   2.754   1.683  1.00  0.00           H  
HETATM   92  H50 UNL     1      -9.913   1.293   2.707  1.00  0.00           H  
HETATM   93  H51 UNL     1     -12.582   3.045   1.625  1.00  0.00           H  
HETATM   94  H52 UNL     1     -13.209   2.001   0.245  1.00  0.00           H  
HETATM   95  H53 UNL     1     -13.125   1.189   3.202  1.00  0.00           H  
HETATM   96  H54 UNL     1     -14.925   2.481   1.498  1.00  0.00           H  
HETATM   97  H55 UNL     1     -14.184  -0.129   0.645  1.00  0.00           H  
HETATM   98  H56 UNL     1     -14.394  -0.801   2.297  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   35   70
CONECT   25   26   26   71
CONECT   26   27   33
CONECT   27   28   29   30
CONECT   28   72   73   74
CONECT   29   75   76   77
CONECT   30   31   78   79
CONECT   31   32   80   81
CONECT   32   33   82   83
CONECT   33   34   35
CONECT   34   84   85   86
CONECT   36   37   38   39
CONECT   37   87   88   89
CONECT   38   90   91   92
CONECT   39   40   93   94
CONECT   40   41   42   95
CONECT   41   96
CONECT   42   97   98
END

HMDB0036870
     RDKit          3D
Cryptoflavin
 98100  0  0  0  0  0  0  0  0999 V2000
  -12.3344   -2.2767    1.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4145   -0.7962    1.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3308   -0.0872    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0548   -0.7929    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9002   -0.2670    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6751   -1.0842    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8062   -2.5473    0.9647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5155   -0.5490    0.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756   -1.2843    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -0.5982    0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378   -1.2379    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5804   -2.6805    0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.4301   -0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -0.9588   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5768   -0.1102   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9096   -0.6458   -0.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9334    0.2101   -0.7847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.6376   -0.8093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2338   -0.3972   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    0.3577   -1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6073   -0.3212   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7810    0.2980   -1.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8296    1.7590   -1.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9812   -0.5634   -1.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8410   -0.5677   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0114   -0.0785   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494    0.1297    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4191   -1.0556    1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2414    1.3797    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4420    0.0902   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705   -0.9180   -1.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1855   -0.3529   -2.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9981    0.2939   -2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0812    1.8122   -2.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816   -0.1105   -2.4982 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3439    1.3851    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8448    1.7751   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4284    2.0716    2.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7226    2.0077    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5935    1.2530    2.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.8579    1.8318    2.2240 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7611   -0.1695    1.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7941   -2.5727    2.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3409   -2.7325    1.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8412   -2.7543    0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0668   -1.8960    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7820    0.7823    0.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8858   -3.1144    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3984   -2.8037    1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4616   -2.8853    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    0.5440    0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1565   -2.3349    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2182    0.4729    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439   -3.3154    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -3.0558   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566   -2.8885    0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.6312   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062   -2.0349   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.9637   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0793   -1.7100   -0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    1.8245   -1.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    1.9883    0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    2.2216   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3358   -1.4914   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    1.4087   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5977   -1.4281   -1.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658    2.2732   -1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2512    2.1592   -2.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4657    2.1573   -0.5593 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308   -1.6157   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   -0.9434    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3826   -2.0124    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5487   -1.0392    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3947   -0.9435    1.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040    1.5795    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8335    1.2377    1.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7133    2.2293    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7074    1.0472   -1.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3445   -0.3200   -0.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7639   -1.8757   -1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1121   -1.1272   -2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7805   -1.0748   -3.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7349    0.4281   -3.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281    2.1342   -2.4810 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6667    2.3513   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4857    2.0264   -3.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4821    0.8745   -0.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0406    2.5275   -0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7071    2.1738   -0.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0519    2.6896    2.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7015    2.7535    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9130    1.2928    2.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5819    3.0455    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2092    2.0007    0.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1249    1.1890    3.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9245    2.4811    1.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1844   -0.1294    0.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3938   -0.8008    2.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-b,b-caroten-3-ol	HMDB
Cryptoxanthin 5,8-epoxide	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E)-16-(4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-2-yl)-3,7,12-trimethylheptadeca-1,3,5,7,9,11,13,15-octaen-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

30311-63-8

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O2/c1-29(18-13-19-31(3)22-23-35-33(5)26-34(41)28-39(35,8)9)16-11-12-17-30(2)20-14-21-32(4)36-27-37-38(6,7)24-15-25-40(37,10)42-36/h11-14,16-23,27,34,36,41H,15,24-26,28H2,1-10H3/b12-11+,18-13+,20-14+,23-22+,29-16+,30-17+,31-19+,32-21+

InChI Key

WEJIOGMJJWSQFC-NNAJIMERSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Benzofuran
Dihydrofuran
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: HMDB0036870)
Cell membrane (HMDB: HMDB0036870)

Cellular substructure

Extracellular (HMDB: HMDB0036870)
Membrane (HMDB: HMDB0036870)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036870)

Source

Endogenous

Endogenous (HMDB: HMDB0036870)

Plant

Plant (HMDB: HMDB0036870)

Animal

Animal (HMDB: HMDB0036870)

Exogenous

Food

Food (HMDB: HMDB0036870)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Citrus

Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036870)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036870)

Cellular process

Cell signaling (HMDB: HMDB0036870)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036870)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036870)

Nutrient

Nutrient (HMDB: HMDB0036870)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036870)

Emulsifier (HMDB: HMDB0036870)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	4.6e-10 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	0.00048 g/L	ALOGPS
logP	9.03	ALOGPS
logP	8.99	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	191.89 m³·mol⁻¹	ChemAxon
Polarizability	73.33 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	240.354	31661259
DarkChem	[M-H]-	242.152	31661259
DeepCCS	[M+H]+	262.105	30932474
DeepCCS	[M-H]-	260.242	30932474
DeepCCS	[M-2H]-	293.483	30932474
DeepCCS	[M+Na]+	267.802	30932474
AllCCS	[M+H]+	258.5	32859911
AllCCS	[M+H-H2O]+	256.9	32859911
AllCCS	[M+NH4]+	260.1	32859911
AllCCS	[M+Na]+	260.5	32859911
AllCCS	[M-H]-	232.1	32859911
AllCCS	[M+Na-2H]-	235.9	32859911
AllCCS	[M+HCOO]-	240.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cryptoflavin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	5153.1	Standard polar	33892256
Cryptoflavin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4520.2	Standard non polar	33892256
Cryptoflavin	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4375.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cryptoflavin,1TMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2C=C3C(C)(C)CCCC3(C)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4375.3	Semi standard non polar	33892256
Cryptoflavin,1TBDMS,isomer #1	CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C2C=C3C(C)(C)CCCC3(C)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4603.2	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 - Cryptoflavin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1400190000-1eeb767d7c5d027d14cf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoflavin GC-MS (1 TMS) - 70eV, Positive	splash10-004i-2500019000-078544e499aca653934a	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoflavin GC-MS ("Cryptoflavin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cryptoflavin 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 - Cryptoflavin 10V, Positive-QTOF	splash10-0gb9-0442390000-ac9d4c98eec7bb83d3b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 20V, Positive-QTOF	splash10-014i-0898710000-20869f6e205b7aba60f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 40V, Positive-QTOF	splash10-0670-5978720000-640a9e931e4989356ea9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 10V, Negative-QTOF	splash10-014i-0000090000-99fe9ab8c38116dbbf99	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 20V, Negative-QTOF	splash10-014i-0300090000-45e895abd2dc31c12205	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 40V, Negative-QTOF	splash10-0udi-0923560000-f08a58a94ebc282aea2e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 10V, Negative-QTOF	splash10-014i-0000090000-7d3a81b5730e4ceb4ecd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 20V, Negative-QTOF	splash10-014i-0124190000-930c8bb34f502dc35257	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 40V, Negative-QTOF	splash10-005j-0169210000-f412665c7736f1994da1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 10V, Positive-QTOF	splash10-014i-0174590000-c55da7adae2523e26519	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 20V, Positive-QTOF	splash10-001a-0279350000-a0f38b9bd8e83d0aa771	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cryptoflavin 40V, Positive-QTOF	splash10-0002-0559000000-bef445a32fed6aa655f1	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

FDB015825

KNApSAcK ID

C00054617

Chemspider ID

4525635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5376350

PDB ID

Not Available

ChEBI ID

176090

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857691

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 Cryptoflavin (HMDB0036870)

MOL for HMDB0036870 (Cryptoflavin)

3D MOL for HMDB0036870 (Cryptoflavin)

3D SDF for HMDB0036870 (Cryptoflavin)

3D-SDF for HMDB0036870 (Cryptoflavin)

PDB for HMDB0036870 (Cryptoflavin)

3D PDB for HMDB0036870 (Cryptoflavin)

SMILES for HMDB0036870 (Cryptoflavin)

INCHI for HMDB0036870 (Cryptoflavin)

Structure for HMDB0036870 (Cryptoflavin)

3D Structure for HMDB0036870 (Cryptoflavin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra