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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:33 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036877

Secondary Accession Numbers

HMDB36877

Metabolite Identification

Common Name

Aurochrome

Description

Aurochrome 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 Aurochrome.

Structure

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


  Mrv0541 05061309232D          

 42 45  0  0  0  0            999 V2000
    4.7788    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2538    4.3808    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
    9.7727    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2424    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    6.7777    1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6038    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2458    0.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5413    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7788    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0163    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9182    2.1982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  2  0  0  0  0
 20 14  2  0  0  0  0
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 23 15  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 29  1  1  0  0  0  0
 29 17  2  0  0  0  0
 29 19  1  0  0  0  0
 30  2  1  0  0  0  0
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 31  3  1  0  0  0  0
 31 21  2  0  0  0  0
 32  4  1  0  0  0  0
 32 22  2  0  0  0  0
 33 27  1  0  0  0  0
 33 31  1  0  0  0  0
 34 28  1  0  0  0  0
 34 32  1  0  0  0  0
 35 27  2  0  0  0  0
 36 28  2  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 23  1  0  0  0  0
 37 35  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
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 41 33  1  0  0  0  0
 41 39  1  0  0  0  0
 42 34  1  0  0  0  0
 42 40  1  0  0  0  0
M  END

HMDB0036877
     RDKit          3D
Aurochrome
 98101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309232D          

 42 45  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036877

> <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)CCCC(C)(C)C2=C1

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

> <INCHI_KEY>
JLFOTJPFBATTLK-KBGQBOCOSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
69.21275061505948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,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

> <ALOGPS_LOGP>
9.57

> <JCHEM_LOGP>
9.634333003333332

> <ALOGPS_LOGS>
-6.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.971711093912425

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
188.82479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.74e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,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

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036877
     RDKit          3D
Aurochrome
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 39 94  1  0
 39 95  1  0
 41 96  1  0
 41 97  1  0
 41 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       8.920   8.177   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.220   8.177   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.540   8.177   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      18.242   2.805   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.252   4.520   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.914   5.562   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.934   5.562   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.652   2.446   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       5.840   8.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.300   8.177   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.460   5.510   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      15.392   0.763   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.920   5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.726   1.533   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      14.058   1.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.072   5.349   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      12.770   6.844   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      13.540   5.510   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      15.392   3.843   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.726   3.073   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      14.058   3.073   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      12.914   4.103   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   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   17                                                       
CONECT   12   11   18                                                       
CONECT   13   19   21                                                       
CONECT   14   20   22                                                       
CONECT   15   23   25                                                       
CONECT   16   24   26                                                       
CONECT   17   11   29                                                       
CONECT   18   12   30                                                       
CONECT   19   13   29                                                       
CONECT   20   14   30                                                       
CONECT   21   13   31                                                       
CONECT   22   14   32                                                       
CONECT   23   15   37                                                       
CONECT   24   16   38                                                       
CONECT   25   15   39                                                       
CONECT   26   16   40                                                       
CONECT   27   33   35                                                       
CONECT   28   34   36                                                       
CONECT   29    1   17   19                                                  
CONECT   30    2   18   20                                                  
CONECT   31    3   21   33                                                  
CONECT   32    4   22   34                                                  
CONECT   33   27   31   41                                                  
CONECT   34   28   32   42                                                  
CONECT   35   27   37   39                                                  
CONECT   36   28   38   40                                                  
CONECT   37    5    6   23   35                                             
CONECT   38    7    8   24   36                                             
CONECT   39    9   25   35   41                                             
CONECT   40   10   26   36   42                                             
CONECT   41   33   39                                                       
CONECT   42   34   40                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

COMPND    HMDB0036877
HETATM    1  C1  UNL     1      -8.039  -0.265  -3.646  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.234  -0.668  -2.395  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.948  -0.438  -2.519  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.073  -0.757  -1.459  1.00  0.00           C  
HETATM    5  C5  UNL     1      -3.814  -0.516  -1.546  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.013   0.068  -2.567  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.474   0.738  -3.788  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.669   0.134  -2.390  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.751   0.690  -3.344  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.528   0.697  -3.038  1.00  0.00           C  
HETATM   11  C11 UNL     1       1.030   0.172  -1.794  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.363   0.199  -1.526  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.204   0.789  -2.584  1.00  0.00           C  
HETATM   14  C14 UNL     1       2.863  -0.327  -0.269  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.148  -0.330   0.040  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.647  -0.854   1.295  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.932  -0.847   1.574  1.00  0.00           C  
HETATM   18  C18 UNL     1       6.303  -1.429   2.926  1.00  0.00           C  
HETATM   19  C19 UNL     1       7.004  -0.339   0.701  1.00  0.00           C  
HETATM   20  C20 UNL     1       7.802   0.760   1.322  1.00  0.00           C  
HETATM   21  C21 UNL     1       9.082   0.525   1.068  1.00  0.00           C  
HETATM   22  C22 UNL     1      10.287   1.290   1.445  1.00  0.00           C  
HETATM   23  C23 UNL     1      10.647   2.240   0.325  1.00  0.00           C  
HETATM   24  C24 UNL     1      10.001   2.170   2.670  1.00  0.00           C  
HETATM   25  C25 UNL     1      11.475   0.427   1.719  1.00  0.00           C  
HETATM   26  C26 UNL     1      11.004  -0.992   1.942  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.341  -1.541   0.707  1.00  0.00           C  
HETATM   28  C28 UNL     1       9.150  -0.716   0.292  1.00  0.00           C  
HETATM   29  C29 UNL     1       9.224  -0.504  -1.202  1.00  0.00           C  
HETATM   30  O1  UNL     1       7.932  -1.376   0.517  1.00  0.00           O  
HETATM   31  C30 UNL     1      -8.005  -1.244  -1.322  1.00  0.00           C  
HETATM   32  C31 UNL     1      -9.184  -0.408  -0.920  1.00  0.00           C  
HETATM   33  C32 UNL     1      -9.159  -0.242   0.382  1.00  0.00           C  
HETATM   34  C33 UNL     1      -9.991   0.446   1.415  1.00  0.00           C  
HETATM   35  C34 UNL     1     -11.423   0.632   0.885  1.00  0.00           C  
HETATM   36  C35 UNL     1      -9.491   1.791   1.825  1.00  0.00           C  
HETATM   37  C36 UNL     1     -10.093  -0.434   2.657  1.00  0.00           C  
HETATM   38  C37 UNL     1      -9.788  -1.846   2.280  1.00  0.00           C  
HETATM   39  C38 UNL     1      -8.333  -1.984   1.920  1.00  0.00           C  
HETATM   40  C39 UNL     1      -7.941  -0.939   0.892  1.00  0.00           C  
HETATM   41  C40 UNL     1      -7.049   0.088   1.550  1.00  0.00           C  
HETATM   42  O2  UNL     1      -7.347  -1.544  -0.181  1.00  0.00           O  
HETATM   43  H1  UNL     1      -8.960   0.256  -3.333  1.00  0.00           H  
HETATM   44  H2  UNL     1      -8.232  -1.216  -4.168  1.00  0.00           H  
HETATM   45  H3  UNL     1      -7.487   0.410  -4.287  1.00  0.00           H  
HETATM   46  H4  UNL     1      -5.620  -0.051  -3.454  1.00  0.00           H  
HETATM   47  H5  UNL     1      -5.409  -1.229  -0.541  1.00  0.00           H  
HETATM   48  H6  UNL     1      -3.247  -0.835  -0.618  1.00  0.00           H  
HETATM   49  H7  UNL     1      -4.338   1.447  -3.624  1.00  0.00           H  
HETATM   50  H8  UNL     1      -2.707   1.484  -4.195  1.00  0.00           H  
HETATM   51  H9  UNL     1      -3.728   0.016  -4.564  1.00  0.00           H  
HETATM   52  H10 UNL     1      -1.334  -0.279  -1.446  1.00  0.00           H  
HETATM   53  H11 UNL     1      -1.045   1.097  -4.331  1.00  0.00           H  
HETATM   54  H12 UNL     1       1.226   1.131  -3.791  1.00  0.00           H  
HETATM   55  H13 UNL     1       0.463  -0.267  -0.992  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.875   1.826  -2.846  1.00  0.00           H  
HETATM   57  H15 UNL     1       3.005   0.189  -3.522  1.00  0.00           H  
HETATM   58  H16 UNL     1       4.268   0.838  -2.390  1.00  0.00           H  
HETATM   59  H17 UNL     1       2.198  -0.746   0.484  1.00  0.00           H  
HETATM   60  H18 UNL     1       4.830   0.077  -0.678  1.00  0.00           H  
HETATM   61  H19 UNL     1       3.926  -1.252   1.995  1.00  0.00           H  
HETATM   62  H20 UNL     1       6.195  -0.643   3.693  1.00  0.00           H  
HETATM   63  H21 UNL     1       7.359  -1.772   2.927  1.00  0.00           H  
HETATM   64  H22 UNL     1       5.654  -2.307   3.084  1.00  0.00           H  
HETATM   65  H23 UNL     1       6.671   0.031  -0.264  1.00  0.00           H  
HETATM   66  H24 UNL     1       7.371   1.571   1.864  1.00  0.00           H  
HETATM   67  H25 UNL     1      11.362   1.755  -0.362  1.00  0.00           H  
HETATM   68  H26 UNL     1       9.775   2.682  -0.159  1.00  0.00           H  
HETATM   69  H27 UNL     1      11.223   3.092   0.785  1.00  0.00           H  
HETATM   70  H28 UNL     1       9.413   1.636   3.416  1.00  0.00           H  
HETATM   71  H29 UNL     1       9.422   3.058   2.340  1.00  0.00           H  
HETATM   72  H30 UNL     1      10.949   2.561   3.081  1.00  0.00           H  
HETATM   73  H31 UNL     1      11.972   0.749   2.642  1.00  0.00           H  
HETATM   74  H32 UNL     1      12.189   0.383   0.854  1.00  0.00           H  
HETATM   75  H33 UNL     1      11.837  -1.654   2.231  1.00  0.00           H  
HETATM   76  H34 UNL     1      10.294  -0.979   2.782  1.00  0.00           H  
HETATM   77  H35 UNL     1      11.096  -1.617  -0.117  1.00  0.00           H  
HETATM   78  H36 UNL     1       9.958  -2.564   0.967  1.00  0.00           H  
HETATM   79  H37 UNL     1       9.335  -1.521  -1.660  1.00  0.00           H  
HETATM   80  H38 UNL     1       8.274  -0.094  -1.611  1.00  0.00           H  
HETATM   81  H39 UNL     1      10.117   0.070  -1.520  1.00  0.00           H  
HETATM   82  H40 UNL     1      -8.480  -2.244  -1.667  1.00  0.00           H  
HETATM   83  H41 UNL     1      -9.915  -0.023  -1.593  1.00  0.00           H  
HETATM   84  H42 UNL     1     -11.662  -0.100   0.092  1.00  0.00           H  
HETATM   85  H43 UNL     1     -11.531   1.681   0.507  1.00  0.00           H  
HETATM   86  H44 UNL     1     -12.101   0.546   1.747  1.00  0.00           H  
HETATM   87  H45 UNL     1      -9.129   2.392   0.949  1.00  0.00           H  
HETATM   88  H46 UNL     1     -10.403   2.372   2.173  1.00  0.00           H  
HETATM   89  H47 UNL     1      -8.809   1.804   2.685  1.00  0.00           H  
HETATM   90  H48 UNL     1      -9.443  -0.030   3.448  1.00  0.00           H  
HETATM   91  H49 UNL     1     -11.167  -0.432   3.008  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.397  -2.112   1.386  1.00  0.00           H  
HETATM   93  H51 UNL     1     -10.012  -2.497   3.143  1.00  0.00           H  
HETATM   94  H52 UNL     1      -7.719  -1.860   2.827  1.00  0.00           H  
HETATM   95  H53 UNL     1      -8.178  -3.018   1.539  1.00  0.00           H  
HETATM   96  H54 UNL     1      -5.965  -0.182   1.452  1.00  0.00           H  
HETATM   97  H55 UNL     1      -7.231   0.040   2.658  1.00  0.00           H  
HETATM   98  H56 UNL     1      -7.155   1.082   1.118  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   31
CONECT    3    4   46
CONECT    4    5    5   47
CONECT    5    6   48
CONECT    6    7    8    8
CONECT    7   49   50   51
CONECT    8    9   52
CONECT    9   10   10   53
CONECT   10   11   54
CONECT   11   12   12   55
CONECT   12   13   14
CONECT   13   56   57   58
CONECT   14   15   15   59
CONECT   15   16   60
CONECT   16   17   17   61
CONECT   17   18   19
CONECT   18   62   63   64
CONECT   19   20   30   65
CONECT   20   21   21   66
CONECT   21   22   28
CONECT   22   23   24   25
CONECT   23   67   68   69
CONECT   24   70   71   72
CONECT   25   26   73   74
CONECT   26   27   75   76
CONECT   27   28   77   78
CONECT   28   29   30
CONECT   29   79   80   81
CONECT   31   32   42   82
CONECT   32   33   33   83
CONECT   33   34   40
CONECT   34   35   36   37
CONECT   35   84   85   86
CONECT   36   87   88   89
CONECT   37   38   90   91
CONECT   38   39   92   93
CONECT   39   40   94   95
CONECT   40   41   42
CONECT   41   96   97   98
END

HMDB0036877
     RDKit          3D
Aurochrome
 98101  0  0  0  0  0  0  0  0999 V2000
   -8.0390   -0.2649   -3.6462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336   -0.6678   -2.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9476   -0.4379   -2.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0732   -0.7572   -1.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136   -0.5162   -1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0132    0.0682   -2.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    0.7381   -3.7884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6692    0.1337   -2.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7515    0.6902   -3.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5283    0.6970   -3.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0299    0.1720   -1.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3634    0.1993   -1.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    0.7894   -2.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8635   -0.3270   -0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1476   -0.3296    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -0.8545    1.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.8472    1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3027   -1.4294    2.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0035   -0.3389    0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8022    0.7605    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0816    0.5251    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2868    1.2898    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    2.2397    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0015    2.1702    2.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    0.4268    1.7195 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0037   -0.9923    1.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3414   -1.5414    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.7156    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2242   -0.5036   -1.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -1.3761    0.5171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0053   -1.2435   -1.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1840   -0.4077   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1590   -0.2417    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9915    0.4461    1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4230    0.6316    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4908    1.7906    1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0930   -0.4336    2.6573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7884   -1.8455    2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3334   -1.9840    1.9196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9415   -0.9392    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0493    0.0882    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3470   -1.5440   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9602    0.2560   -3.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2315   -1.2161   -4.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874    0.4100   -4.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6195   -0.0514   -3.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4093   -1.2288   -0.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471   -0.8350   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3384    1.4471   -3.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7067    1.4842   -4.1945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.0160   -4.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341   -0.2789   -1.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0452    1.0969   -4.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    1.1305   -3.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -0.2674   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    1.8257   -2.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0045    0.1886   -3.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2683    0.8384   -2.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.7464    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    0.0773   -0.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257   -1.2522    1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1949   -0.6434    3.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3594   -1.7715    2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6536   -2.3068    3.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6713    0.0311   -0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3712    1.5714    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3617    1.7546   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.6822   -0.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2234    3.0925    0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4129    1.6357    3.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4215    3.0583    2.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9486    2.5613    3.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9723    0.7488    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1886    0.3829    0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8374   -1.6538    2.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2942   -0.9792    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0957   -1.6175   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9580   -2.5638    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3354   -1.5208   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2743   -0.0936   -1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1171    0.0698   -1.5204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4796   -2.2441   -1.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148   -0.0231   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6625   -0.1000    0.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5314    1.6815    0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1014    0.5459    1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1287    2.3921    0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4032    2.3717    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8085    1.8036    2.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4428   -0.0300    3.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1667   -0.4323    3.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3971   -2.1121    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0118   -2.4973    3.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7192   -1.8605    2.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1775   -3.0180    1.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9651   -0.1822    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2305    0.0397    2.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1550    1.0824    1.1184 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
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
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 12 13  1  0
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 15 16  1  0
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 41 98  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3-Methylphthalanilic acid	HMDB
2-(((3-Methylphenyl)amino)carbonyl)-benzoic acid	HMDB
2-(((3-Methylphenyl)amino)carbonyl)benzoic acid	HMDB
2-[[(3-Methylphenyl)amino]carbonyl]-benzoic acid	HMDB
3'-Methyl-phthalanilic acid	HMDB
3'-Methylphthalanilic acid	HMDB
5,8:5',8'-Diepoxy-5,5',8,8'-tetrahydro-b,b-carotene	HMDB
Duraset	HMDB
Duraset 20W	HMDB
N-(Meta-tolyl)phthalamic acid	HMDB
N-m-t	HMDB
N-m-Tolylphthalamic acid	HMDB
N-m-Tolylphthalaminic acid	HMDB
N-Meta-tolylphthalamic acid	HMDB
N-Metatolyl phthalamic acid	HMDB
Phthalamate	HMDB
Tomaset	HMDB
Tomaset)	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Molecular Weight

568.8714

Monoisotopic Molecular Weight

568.428031036

IUPAC Name

2-[(2Z,4E,6E,8Z,10E,12Z,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

Traditional Name

2-[(2Z,4E,6E,8Z,10E,12Z,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

CAS Registry Number

6821-09-6

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)CCCC(C)(C)C2=C1

InChI Identifier

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

InChI Key

JLFOTJPFBATTLK-KBGQBOCOSA-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
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036877)
Cell membrane (HMDB: HMDB0036877)

Cellular substructure

Extracellular (HMDB: HMDB0036877)
Membrane (HMDB: HMDB0036877)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036877)

Source

Endogenous

Endogenous (HMDB: HMDB0036877)

Plant

Plant (HMDB: HMDB0036877)

Animal

Animal (HMDB: HMDB0036877)

Exogenous

Food

Food (HMDB: HMDB0036877)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036877)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036877)

Cellular process

Cell signaling (HMDB: HMDB0036877)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036877)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036877)

Nutrient

Nutrient (HMDB: HMDB0036877)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036877)

Emulsifier (HMDB: HMDB0036877)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	185 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	2.1e-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	0.00027 g/L	ALOGPS
logP	9.57	ALOGPS
logP	9.63	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	188.82 m³·mol⁻¹	ChemAxon
Polarizability	69.21 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]+	239.008	31661259
DarkChem	[M-H]-	232.362	31661259
DeepCCS	[M+H]+	258.624	30932474
DeepCCS	[M-H]-	256.8	30932474
DeepCCS	[M-2H]-	290.043	30932474
DeepCCS	[M+Na]+	264.235	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	255.4	32859911
AllCCS	[M+NH4]+	258.5	32859911
AllCCS	[M+Na]+	259.0	32859911
AllCCS	[M-H]-	233.4	32859911
AllCCS	[M+Na-2H]-	237.4	32859911
AllCCS	[M+HCOO]-	241.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aurochrome	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)CCCC(C)(C)C2=C1	5466.4	Standard polar	33892256
Aurochrome	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)CCCC(C)(C)C2=C1	4412.0	Standard non polar	33892256
Aurochrome	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)CCCC(C)(C)C2=C1	4302.9	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 - Aurochrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udr-1900270000-5571e724fe70c9b8292b	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 10V, Positive-QTOF	splash10-014i-0433090000-a2360c37d2e7d46e2dfa	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 20V, Positive-QTOF	splash10-05ot-0569110000-a7176796e7fb73939501	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 40V, Positive-QTOF	splash10-01qi-8849300000-b58d6c9bd0e70e7d36de	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 10V, Negative-QTOF	splash10-014i-0000090000-7e7d29a52a481b91ba22	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 20V, Negative-QTOF	splash10-014i-0400190000-b8e8f9501d5589698971	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 40V, Negative-QTOF	splash10-0ue9-0911550000-6416baaec857cca02457	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 10V, Positive-QTOF	splash10-014i-0343290000-59968afdc4a4636f995b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 20V, Positive-QTOF	splash10-0f79-1292770000-0af63a6b108afb58f349	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 40V, Positive-QTOF	splash10-000b-1926310000-8bd7adcdef9e2e5838b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 10V, Negative-QTOF	splash10-014i-0000090000-8e5ca269173a84d6f057	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 20V, Negative-QTOF	splash10-014i-0003090000-d56adc05c5d3041c37ad	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aurochrome 40V, Negative-QTOF	splash10-0aor-0095130000-e1bebe183b9a0ae90c4e	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

FDB015835

KNApSAcK ID

Not Available

Chemspider ID

35014290

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752075

PDB ID

Not Available

ChEBI ID

176091

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1857771

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 Aurochrome (HMDB0036877)

MOL for HMDB0036877 (Aurochrome)

3D MOL for HMDB0036877 (Aurochrome)

3D SDF for HMDB0036877 (Aurochrome)

3D-SDF for HMDB0036877 (Aurochrome)

PDB for HMDB0036877 (Aurochrome)

3D PDB for HMDB0036877 (Aurochrome)

SMILES for HMDB0036877 (Aurochrome)

INCHI for HMDB0036877 (Aurochrome)

Structure for HMDB0036877 (Aurochrome)

3D Structure for HMDB0036877 (Aurochrome)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra