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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:54 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036868

Secondary Accession Numbers

HMDB36868

Metabolite Identification

Common Name

Flavoxanthin

Description

Flavoxanthin 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 Flavoxanthin.

Structure

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


  Mrv0541 05061309232D          

 43 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
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    7.4468    2.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 43 36  1  0  0  0  0
 43 40  1  0  0  0  0
M  END

HMDB0036868
     RDKit          3D
Flavoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 05061309232D          

 43 45  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0036868

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=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(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-

> <INCHI_KEY>
JRHJXXLCNATYLS-BGZKMDTMSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.22181221357957

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

> <ALOGPS_LOGP>
8.13

> <JCHEM_LOGP>
7.7325412763333325

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.21727233987641

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3909953909044286

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
193.62630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036868
     RDKit          3D
Flavoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
   -9.2868   -1.6620    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8822   -0.5010    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2155   -0.3109    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7185    0.8953   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0549    1.1099   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9089    2.1662   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4097    1.9416   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084    2.8386    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887    2.5410   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0548    0.5351   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6449    0.1169   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
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 10 58  1  0
 11 59  1  0
 12 60  1  0
 14 61  1  0
 14 62  1  0
 14 63  1  0
 15 64  1  0
 16 65  1  0
 17 66  1  0
 19 67  1  0
 19 68  1  0
 19 69  1  0
 20 70  1  0
 21 71  1  0
 22 72  1  0
 23 73  1  0
 25 74  1  0
 25 75  1  0
 25 76  1  0
 26 77  1  0
 27 78  1  0
 28 79  1  0
 30 80  1  0
 30 81  1  0
 30 82  1  0
 31 83  1  0
 32 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 36 88  1  0
 36 89  1  0
 36 90  1  0
 37 91  1  0
 37 92  1  0
 38 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       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      18.160   5.510   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.901   1.853   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.901   3.833   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.914   0.123   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.934   0.123   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       5.840   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       6.610   6.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.530   6.844   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.920   5.510   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.230   6.844   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   5.510   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.090   4.176   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.540   5.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      15.080   5.510   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.160   2.843   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.850   1.509   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       8.150   6.844   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.990   6.844   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.770   6.844   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      17.390   4.176   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.390   1.509   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.850   4.176   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   2.073   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.080   2.843   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.924   1.303   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      18.160   0.175   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       7.591   4.383   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   32                                                            
CONECT    6   38                                                            
CONECT    7   38                                                            
CONECT    8   39                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   18                                                       
CONECT   14   19   20                                                       
CONECT   15   11   28                                                       
CONECT   16   12   29                                                       
CONECT   17   13   28                                                       
CONECT   18   13   30                                                       
CONECT   19   14   29                                                       
CONECT   20   14   31                                                       
CONECT   21   22   30                                                       
CONECT   22   21   35                                                       
CONECT   23   32   33                                                       
CONECT   24   36   37                                                       
CONECT   25   33   38                                                       
CONECT   26   34   39                                                       
CONECT   27   34   40                                                       
CONECT   28    1   15   17                                                  
CONECT   29    2   16   19                                                  
CONECT   30    3   18   21                                                  
CONECT   31    4   20   36                                                  
CONECT   32    5   23   35                                                  
CONECT   33   23   25   41                                                  
CONECT   34   26   27   42                                                  
CONECT   35   22   32   38                                                  
CONECT   36   24   31   43                                                  
CONECT   37   24   39   40                                                  
CONECT   38    6    7   25   35                                             
CONECT   39    8    9   26   37                                             
CONECT   40   10   27   37   43                                             
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   36   40                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0036868
HETATM    1  C1  UNL     1      -9.287  -1.662   1.074  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.882  -0.501   0.426  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.215  -0.311   0.301  1.00  0.00           C  
HETATM    4  C4  UNL     1     -11.718   0.895  -0.381  1.00  0.00           C  
HETATM    5  O1  UNL     1     -13.055   1.110  -0.030  1.00  0.00           O  
HETATM    6  C5  UNL     1     -10.909   2.166  -0.126  1.00  0.00           C  
HETATM    7  C6  UNL     1      -9.410   1.942  -0.165  1.00  0.00           C  
HETATM    8  C7  UNL     1      -8.708   2.839   0.806  1.00  0.00           C  
HETATM    9  C8  UNL     1      -8.989   2.541  -1.560  1.00  0.00           C  
HETATM   10  C9  UNL     1      -9.055   0.535  -0.191  1.00  0.00           C  
HETATM   11  C10 UNL     1      -7.645   0.117  -0.357  1.00  0.00           C  
HETATM   12  C11 UNL     1      -6.547  -0.201  -0.476  1.00  0.00           C  
HETATM   13  C12 UNL     1      -5.254  -0.660  -0.725  1.00  0.00           C  
HETATM   14  C13 UNL     1      -4.924  -1.300  -2.077  1.00  0.00           C  
HETATM   15  C14 UNL     1      -4.232  -0.484   0.095  1.00  0.00           C  
HETATM   16  C15 UNL     1      -4.284   0.129   1.354  1.00  0.00           C  
HETATM   17  C16 UNL     1      -3.178   0.204   2.147  1.00  0.00           C  
HETATM   18  C17 UNL     1      -2.002  -0.330   1.738  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.037  -1.689   0.932  1.00  0.00           C  
HETATM   20  C19 UNL     1      -0.726  -0.292   2.269  1.00  0.00           C  
HETATM   21  C20 UNL     1       0.115  -0.922   1.463  1.00  0.00           C  
HETATM   22  C21 UNL     1       1.000  -1.475   0.868  1.00  0.00           C  
HETATM   23  C22 UNL     1       2.190  -1.496   1.769  1.00  0.00           C  
HETATM   24  C23 UNL     1       3.260  -1.827   1.117  1.00  0.00           C  
HETATM   25  C24 UNL     1       3.093  -2.052  -0.353  1.00  0.00           C  
HETATM   26  C25 UNL     1       4.421  -2.194   1.895  1.00  0.00           C  
HETATM   27  C26 UNL     1       5.491  -2.363   1.180  1.00  0.00           C  
HETATM   28  C27 UNL     1       6.808  -2.735   1.513  1.00  0.00           C  
HETATM   29  C28 UNL     1       7.723  -2.623   0.524  1.00  0.00           C  
HETATM   30  C29 UNL     1       9.097  -2.991   0.631  1.00  0.00           C  
HETATM   31  C30 UNL     1       7.262  -1.732  -0.653  1.00  0.00           C  
HETATM   32  C31 UNL     1       8.305  -0.872  -1.170  1.00  0.00           C  
HETATM   33  C32 UNL     1       8.008   0.400  -0.964  1.00  0.00           C  
HETATM   34  C33 UNL     1       8.657   1.705  -1.269  1.00  0.00           C  
HETATM   35  C34 UNL     1       9.664   1.508  -2.364  1.00  0.00           C  
HETATM   36  C35 UNL     1       7.748   2.854  -1.597  1.00  0.00           C  
HETATM   37  C36 UNL     1       9.327   2.055   0.086  1.00  0.00           C  
HETATM   38  C37 UNL     1       8.584   1.451   1.245  1.00  0.00           C  
HETATM   39  O2  UNL     1       9.189   0.226   1.560  1.00  0.00           O  
HETATM   40  C38 UNL     1       7.111   1.241   1.068  1.00  0.00           C  
HETATM   41  C39 UNL     1       6.771   0.444  -0.206  1.00  0.00           C  
HETATM   42  C40 UNL     1       5.573   1.098  -0.880  1.00  0.00           C  
HETATM   43  O3  UNL     1       6.391  -0.812   0.020  1.00  0.00           O  
HETATM   44  H1  UNL     1      -9.120  -1.593   2.147  1.00  0.00           H  
HETATM   45  H2  UNL     1      -8.293  -1.877   0.542  1.00  0.00           H  
HETATM   46  H3  UNL     1      -9.893  -2.604   0.869  1.00  0.00           H  
HETATM   47  H4  UNL     1     -11.887  -1.020   0.702  1.00  0.00           H  
HETATM   48  H5  UNL     1     -11.737   0.730  -1.492  1.00  0.00           H  
HETATM   49  H6  UNL     1     -13.270   2.054   0.004  1.00  0.00           H  
HETATM   50  H7  UNL     1     -11.177   3.012  -0.716  1.00  0.00           H  
HETATM   51  H8  UNL     1     -11.146   2.399   0.957  1.00  0.00           H  
HETATM   52  H9  UNL     1      -7.600   2.792   0.713  1.00  0.00           H  
HETATM   53  H10 UNL     1      -8.925   2.533   1.874  1.00  0.00           H  
HETATM   54  H11 UNL     1      -9.012   3.899   0.683  1.00  0.00           H  
HETATM   55  H12 UNL     1      -9.233   1.748  -2.328  1.00  0.00           H  
HETATM   56  H13 UNL     1      -9.607   3.396  -1.803  1.00  0.00           H  
HETATM   57  H14 UNL     1      -7.943   2.812  -1.522  1.00  0.00           H  
HETATM   58  H15 UNL     1      -9.400   0.264  -1.395  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.249   0.871   0.783  1.00  0.00           H  
HETATM   60  H17 UNL     1      -7.021  -1.158  -1.437  1.00  0.00           H  
HETATM   61  H18 UNL     1      -3.879  -1.079  -2.293  1.00  0.00           H  
HETATM   62  H19 UNL     1      -5.057  -2.401  -2.070  1.00  0.00           H  
HETATM   63  H20 UNL     1      -5.571  -0.805  -2.843  1.00  0.00           H  
HETATM   64  H21 UNL     1      -3.241  -0.753  -0.382  1.00  0.00           H  
HETATM   65  H22 UNL     1      -5.188   0.554   1.807  1.00  0.00           H  
HETATM   66  H23 UNL     1      -3.349   0.732   3.099  1.00  0.00           H  
HETATM   67  H24 UNL     1      -1.591  -1.682   0.007  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.393  -2.395   1.618  1.00  0.00           H  
HETATM   69  H26 UNL     1      -3.014  -2.144   1.145  1.00  0.00           H  
HETATM   70  H27 UNL     1      -0.664   0.252   3.215  1.00  0.00           H  
HETATM   71  H28 UNL     1      -0.387  -0.434   0.243  1.00  0.00           H  
HETATM   72  H29 UNL     1       1.005  -1.944  -0.087  1.00  0.00           H  
HETATM   73  H30 UNL     1       2.126  -1.285   2.790  1.00  0.00           H  
HETATM   74  H31 UNL     1       4.024  -1.800  -0.900  1.00  0.00           H  
HETATM   75  H32 UNL     1       2.403  -1.173  -0.643  1.00  0.00           H  
HETATM   76  H33 UNL     1       2.595  -2.966  -0.580  1.00  0.00           H  
HETATM   77  H34 UNL     1       4.477  -2.379   2.930  1.00  0.00           H  
HETATM   78  H35 UNL     1       5.300  -2.294   0.051  1.00  0.00           H  
HETATM   79  H36 UNL     1       7.105  -3.111   2.482  1.00  0.00           H  
HETATM   80  H37 UNL     1       9.399  -3.764  -0.175  1.00  0.00           H  
HETATM   81  H38 UNL     1       9.367  -3.430   1.588  1.00  0.00           H  
HETATM   82  H39 UNL     1       9.787  -2.110   0.516  1.00  0.00           H  
HETATM   83  H40 UNL     1       6.717  -2.283  -1.427  1.00  0.00           H  
HETATM   84  H41 UNL     1       9.258  -1.143  -1.678  1.00  0.00           H  
HETATM   85  H42 UNL     1      10.689   1.521  -2.051  1.00  0.00           H  
HETATM   86  H43 UNL     1       9.398   0.537  -2.920  1.00  0.00           H  
HETATM   87  H44 UNL     1       9.460   2.325  -3.103  1.00  0.00           H  
HETATM   88  H45 UNL     1       7.385   3.405  -0.734  1.00  0.00           H  
HETATM   89  H46 UNL     1       7.045   2.689  -2.429  1.00  0.00           H  
HETATM   90  H47 UNL     1       8.497   3.616  -2.076  1.00  0.00           H  
HETATM   91  H48 UNL     1       9.402   3.148   0.233  1.00  0.00           H  
HETATM   92  H49 UNL     1      10.340   1.630   0.049  1.00  0.00           H  
HETATM   93  H50 UNL     1       8.724   2.128   2.104  1.00  0.00           H  
HETATM   94  H51 UNL     1       9.628   0.306   2.468  1.00  0.00           H  
HETATM   95  H52 UNL     1       6.790   0.564   1.891  1.00  0.00           H  
HETATM   96  H53 UNL     1       6.521   2.139   1.189  1.00  0.00           H  
HETATM   97  H54 UNL     1       5.536   2.176  -0.792  1.00  0.00           H  
HETATM   98  H55 UNL     1       4.639   0.799  -0.281  1.00  0.00           H  
HETATM   99  H56 UNL     1       5.499   0.663  -1.907  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   10
CONECT    3    4   47
CONECT    4    5    6   48
CONECT    5   49
CONECT    6    7   50   51
CONECT    7    8    9   10
CONECT    8   52   53   54
CONECT    9   55   56   57
CONECT   10   11   58
CONECT   11   12   12   59
CONECT   12   13   60
CONECT   13   14   15   15
CONECT   14   61   62   63
CONECT   15   16   64
CONECT   16   17   17   65
CONECT   17   18   66
CONECT   18   19   20   20
CONECT   19   67   68   69
CONECT   20   21   70
CONECT   21   22   22   71
CONECT   22   23   72
CONECT   23   24   24   73
CONECT   24   25   26
CONECT   25   74   75   76
CONECT   26   27   27   77
CONECT   27   28   78
CONECT   28   29   29   79
CONECT   29   30   31
CONECT   30   80   81   82
CONECT   31   32   43   83
CONECT   32   33   33   84
CONECT   33   34   41
CONECT   34   35   36   37
CONECT   35   85   86   87
CONECT   36   88   89   90
CONECT   37   38   91   92
CONECT   38   39   40   93
CONECT   39   94
CONECT   40   41   95   96
CONECT   41   42   43
CONECT   42   97   98   99
END

HMDB0036868
     RDKit          3D
Flavoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
   -9.2868   -1.6620    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8822   -0.5010    0.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2155   -0.3109    0.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7185    0.8953   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0549    1.1099   -0.0295 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9089    2.1662   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4097    1.9416   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7084    2.8386    0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9887    2.5410   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0548    0.5351   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6449    0.1169   -0.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5469   -0.2012   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540   -0.6601   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236   -1.3000   -2.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2324   -0.4844    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2840    0.1288    1.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778    0.2036    2.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0017   -0.3297    1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -1.6892    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -0.2923    2.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.9219    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -1.4751    0.8678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896   -1.4960    1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2604   -1.8266    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0925   -2.0520   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4205   -2.1942    1.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -2.3632    1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8077   -2.7352    1.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233   -2.6226    0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0971   -2.9909    0.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2617   -1.7322   -0.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3050   -0.8717   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0079    0.4005   -0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6571    1.7049   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6643    1.5081   -2.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7476    2.8540   -1.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3268    2.0553    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    1.4509    1.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1895    0.2260    1.5597 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1114    1.2411    1.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.4443   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5732    1.0981   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913   -0.8125    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1197   -1.5929    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2935   -1.8769    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8925   -2.6044    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873   -1.0198    0.7016 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7366    0.7300   -1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2700    2.0545    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1768    3.0123   -0.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461    2.3986    0.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5998    2.7917    0.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9248    2.5329    1.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0122    3.8986    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2325    1.7482   -2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0045   -1.9438   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1264   -1.2846    2.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -1.8005   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4031   -1.1728   -0.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -2.9657   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.3794    2.9303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2995   -2.2937    0.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1045   -3.1113    2.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3986   -3.7639   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3670   -3.4304    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870   -2.1104    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -2.2833   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2578   -1.1426   -1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6889    1.5207   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3982    0.5366   -2.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    2.3250   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3853    3.4047   -0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0451    2.6892   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    3.6158   -2.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4021    3.1480    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    1.6303    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245    2.1277    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284    0.3063    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7897    0.5641    1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5213    2.1389    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    2.1758   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393    0.7988   -0.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990    0.6633   -1.9067 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

Not Available

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-6-ol

Traditional Name

2-[(2Z,4E,6E,8Z,10E,12Z,14Z,16E)-17-(4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

CAS Registry Number

512-29-8

SMILES

C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=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(17-13-18-30(3)21-22-35-32(5)23-33(41)25-38(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36-24-37-39(8,9)26-34(42)27-40(37,10)43-36/h11-24,33-36,41-42H,25-27H2,1-10H3/b12-11-,17-13-,19-14+,22-21+,28-15+,29-16+,30-18-,31-20-

InChI Key

JRHJXXLCNATYLS-BGZKMDTMSA-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
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

Not Available

Dandelion (FooDB: FOOD00181)

Fruit

Tropical fruit

Papaya (FooDB: FOOD00041)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	175.5 - 177.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00078 g/L	ALOGPS
logP	8.13	ALOGPS
logP	7.73	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	193.63 m³·mol⁻¹	ChemAxon
Polarizability	72.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.523	31661259
DarkChem	[M-H]-	238.358	31661259
DeepCCS	[M+H]+	259.601	30932474
DeepCCS	[M-H]-	257.776	30932474
DeepCCS	[M-2H]-	291.02	30932474
DeepCCS	[M+Na]+	265.207	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	260.4	32859911
AllCCS	[M+NH4]+	263.5	32859911
AllCCS	[M+Na]+	263.9	32859911
AllCCS	[M-H]-	235.1	32859911
AllCCS	[M+Na-2H]-	239.2	32859911
AllCCS	[M+HCOO]-	243.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Flavoxanthin	C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	5563.0	Standard polar	33892256
Flavoxanthin	C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4430.2	Standard non polar	33892256
Flavoxanthin	C\C(\C=C/C=C(/C)\C=C\C1C(C)=CC(O)CC1(C)C)=C/C=C\C=C(/C)\C=C\C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4418.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Flavoxanthin,1TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)C1C=C2C(C)(C)CC(O)CC2(C)O1	4541.1	Semi standard non polar	33892256
Flavoxanthin,1TMS,isomer #2	CC1=CC(O)CC(C)(C)C1/C=C/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	4549.8	Semi standard non polar	33892256
Flavoxanthin,2TMS,isomer #1	CC1=CC(O[Si](C)(C)C)CC(C)(C)C1/C=C/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	4467.5	Semi standard non polar	33892256
Flavoxanthin,1TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1/C=C/C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(\C)C1C=C2C(C)(C)CC(O)CC2(C)O1	4758.8	Semi standard non polar	33892256
Flavoxanthin,1TBDMS,isomer #2	CC1=CC(O)CC(C)(C)C1/C=C/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	4778.5	Semi standard non polar	33892256
Flavoxanthin,2TBDMS,isomer #1	CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)C1/C=C/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	4938.3	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 - Flavoxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0200190000-b21b97fbf2d09d8c7226	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2300029000-a44e090bce38784b1bf3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS ("Flavoxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Flavoxanthin GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 10V, Positive-QTOF	splash10-014i-0111190000-8b9547b0b201d9621b4b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 20V, Positive-QTOF	splash10-02aj-0956830000-a1711e8288de8e468c04	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 40V, Positive-QTOF	splash10-0bti-1459700000-226252b10d3c02ad104d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 10V, Negative-QTOF	splash10-001i-0000090000-f2cecc269206d9a1507b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 20V, Negative-QTOF	splash10-0159-0200090000-6c49b8e49afe9711445b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 40V, Negative-QTOF	splash10-014i-0501490000-5f034a6caddb198a92dc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 10V, Negative-QTOF	splash10-001i-0200090000-5fd20b37a0a37e431346	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 20V, Negative-QTOF	splash10-001i-0403290000-000e023b5ebc9ca8d6db	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 40V, Negative-QTOF	splash10-00r6-0529620000-3ba2e3547d41fdf28afa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 10V, Positive-QTOF	splash10-00kr-0243690000-6899d1c0ac27ca351607	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 20V, Positive-QTOF	splash10-0ap0-0247950000-98a08affa9a6c7430a14	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Flavoxanthin 40V, Positive-QTOF	splash10-03yr-0459100000-2e9b3ef3808fdd3330c8	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Flavoxanthin

METLIN ID

Not Available

PubChem Compound

131752071

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Flavoxanthin (HMDB0036868)

MOL for HMDB0036868 (Flavoxanthin)

3D MOL for HMDB0036868 (Flavoxanthin)

3D SDF for HMDB0036868 (Flavoxanthin)

3D-SDF for HMDB0036868 (Flavoxanthin)

PDB for HMDB0036868 (Flavoxanthin)

3D PDB for HMDB0036868 (Flavoxanthin)

SMILES for HMDB0036868 (Flavoxanthin)

INCHI for HMDB0036868 (Flavoxanthin)

Structure for HMDB0036868 (Flavoxanthin)

3D Structure for HMDB0036868 (Flavoxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra