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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:03:20 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036874

Secondary Accession Numbers

HMDB36874

Metabolite Identification

Common Name

Alloxanthin

Description

Alloxanthin belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. Based on a literature review a small amount of articles have been published on Alloxanthin.

Structure

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


  Mrv0541 02241216442D          

 42 43  0  0  0  0            999 V2000
   -6.7903   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0756    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9312   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2164    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7870    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9374    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  8 36  1  0  0  0  0
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 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 39  1  0  0  0  0
M  END

HMDB0036874
     RDKit          3D
Alloxanthin
 94 95  0  0  0  0  0  0  0  0999 V2000
   11.8944    1.7436    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241216442D          

 42 43  0  0  0  0            999 V2000
   -6.7903   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6460   -1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0947   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9210   -0.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9374    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
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  8  9  2  0  0  0  0
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 18 19  3  0  0  0  0
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 28 29  1  0  0  0  0
 28 42  1  0  0  0  0
 29 30  1  0  0  0  0
 30 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036874

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
DVICWXUADSCSLL-PJQROKOUSA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.8397

> <EXACT_MASS>
564.396730908

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
73.35408222613984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
7.72

> <JCHEM_LOGP>
8.243900688666667

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.722741218451727

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.722741218451727

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8694429953852333

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
191.44040000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036874
     RDKit          3D
Alloxanthin
 94 95  0  0  0  0  0  0  0  0999 V2000
   11.8944    1.7436    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996    0.7907    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616    0.4439    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1309    0.9996    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    1.4559    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    1.9834    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    3.4483    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    1.1770    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.6498    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.7881    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.1206    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.5391    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.1461    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.4771   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.4396   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1413   -0.5280   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.3634   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456   -0.9012   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5605   -1.7328   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -3.1992   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -1.3060   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0972   -0.9670   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9191    2.2130    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.6433    2.5618    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6951    2.6453    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0520   -1.4598   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1883   -3.0455   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.6689   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.8980    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0060   -2.4309   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1364   -3.8031   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407   -3.3305   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634   -3.4079    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9742   -3.2125   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6314   -2.4416   -3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9123   -2.1621   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9567   -0.0338   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4213   -1.6769   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9347    0.6752   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.675  -0.384   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.341   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.007  -0.384   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.673   0.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.338  -0.384   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.004   0.384   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.670  -0.384   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.336   0.384   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.001  -0.384   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.667   0.384   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.667  -0.384   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.001   0.384   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.335  -0.384   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.670   0.384   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.004  -0.384   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.338   0.384   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.673  -0.384   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.007   0.384   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.341  -0.384   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.678   0.387   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -14.012   0.384   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.346  -0.384   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -15.346  -1.927   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.012  -2.698   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.675  -1.927   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      14.015  -0.384   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.349   0.387   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.349   1.927   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.015   2.695   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.678   1.927   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -14.783   1.721   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.241   1.721   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -11.339  -2.698   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -16.683  -2.698   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.673   1.927   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.336   1.927   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.335  -1.927   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.673  -1.927   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.343   2.698   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.243  -1.721   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      14.786  -1.721   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.683   2.698   0.000  0.00  0.00           O+0
CONECT    1    2   21   25                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   26   30                                                  
CONECT   21    1   22   31   32                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   34                                                  
CONECT   24   23   25                                                       
CONECT   25    1   24   33                                                  
CONECT   26   20   27   40   41                                             
CONECT   27   26   28                                                       
CONECT   28   27   29   42                                                  
CONECT   29   28   30                                                       
CONECT   30   20   29   39                                                  
CONECT   31   21                                                            
CONECT   32   21                                                            
CONECT   33   25                                                            
CONECT   34   23                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   30                                                            
CONECT   40   26                                                            
CONECT   41   26                                                            
CONECT   42   28                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

COMPND    HMDB0036874
HETATM    1  C1  UNL     1      11.894   1.744   2.518  1.00  0.00           C  
HETATM    2  C2  UNL     1      12.300   0.791   1.475  1.00  0.00           C  
HETATM    3  C3  UNL     1      11.462   0.444   0.513  1.00  0.00           C  
HETATM    4  C4  UNL     1      10.131   1.000   0.475  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.016   1.456   0.442  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.660   1.983   0.399  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.413   3.448   0.450  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.617   1.177   0.313  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.242   1.650   0.267  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.253   0.788   0.181  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.850   1.121   0.127  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.345   2.539   0.161  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.961   0.146   0.043  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.554   0.477  -0.011  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.399  -0.440  -0.096  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.801  -0.129  -0.151  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.779  -1.005  -0.237  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.466  -2.443  -0.287  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.141  -0.528  -0.277  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.139  -1.363  -0.358  1.00  0.00           C  
HETATM   21  C21 UNL     1      -6.546  -0.901  -0.401  1.00  0.00           C  
HETATM   22  C22 UNL     1      -7.560  -1.733  -0.483  1.00  0.00           C  
HETATM   23  C23 UNL     1      -7.217  -3.199  -0.533  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.939  -1.306  -0.524  1.00  0.00           C  
HETATM   25  C25 UNL     1     -10.097  -0.967  -0.545  1.00  0.00           C  
HETATM   26  C26 UNL     1     -11.481  -0.587  -0.559  1.00  0.00           C  
HETATM   27  C27 UNL     1     -12.402  -1.172  -1.299  1.00  0.00           C  
HETATM   28  C28 UNL     1     -11.968  -2.293  -2.168  1.00  0.00           C  
HETATM   29  C29 UNL     1     -13.823  -0.783  -1.314  1.00  0.00           C  
HETATM   30  C30 UNL     1     -14.298  -0.209  -0.008  1.00  0.00           C  
HETATM   31  O1  UNL     1     -15.150  -1.143   0.588  1.00  0.00           O  
HETATM   32  C31 UNL     1     -13.208   0.091   0.969  1.00  0.00           C  
HETATM   33  C32 UNL     1     -11.933   0.535   0.306  1.00  0.00           C  
HETATM   34  C33 UNL     1     -10.927   0.885   1.361  1.00  0.00           C  
HETATM   35  C34 UNL     1     -12.133   1.744  -0.573  1.00  0.00           C  
HETATM   36  C35 UNL     1      11.959  -0.525  -0.496  1.00  0.00           C  
HETATM   37  C36 UNL     1      11.028  -0.467  -1.699  1.00  0.00           C  
HETATM   38  C37 UNL     1      11.934  -1.950   0.009  1.00  0.00           C  
HETATM   39  C38 UNL     1      13.357  -0.230  -0.954  1.00  0.00           C  
HETATM   40  C39 UNL     1      14.240   0.343   0.108  1.00  0.00           C  
HETATM   41  O2  UNL     1      14.492   1.690  -0.213  1.00  0.00           O  
HETATM   42  C40 UNL     1      13.666   0.213   1.503  1.00  0.00           C  
HETATM   43  H1  UNL     1      10.919   2.213   2.333  1.00  0.00           H  
HETATM   44  H2  UNL     1      11.848   1.197   3.494  1.00  0.00           H  
HETATM   45  H3  UNL     1      12.643   2.562   2.616  1.00  0.00           H  
HETATM   46  H4  UNL     1       6.757   3.739  -0.406  1.00  0.00           H  
HETATM   47  H5  UNL     1       6.848   3.715   1.373  1.00  0.00           H  
HETATM   48  H6  UNL     1       8.340   4.031   0.424  1.00  0.00           H  
HETATM   49  H7  UNL     1       6.830   0.099   0.277  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.054   2.705   0.305  1.00  0.00           H  
HETATM   51  H9  UNL     1       4.525  -0.279   0.149  1.00  0.00           H  
HETATM   52  H10 UNL     1       1.686   2.716  -0.740  1.00  0.00           H  
HETATM   53  H11 UNL     1       1.695   2.645   1.046  1.00  0.00           H  
HETATM   54  H12 UNL     1       3.170   3.236   0.113  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.303  -0.872   0.016  1.00  0.00           H  
HETATM   56  H14 UNL     1       0.249   1.504   0.020  1.00  0.00           H  
HETATM   57  H15 UNL     1      -0.052  -1.460  -0.120  1.00  0.00           H  
HETATM   58  H16 UNL     1      -2.068   0.930  -0.116  1.00  0.00           H  
HETATM   59  H17 UNL     1      -3.188  -3.046  -0.893  1.00  0.00           H  
HETATM   60  H18 UNL     1      -1.477  -2.669  -0.781  1.00  0.00           H  
HETATM   61  H19 UNL     1      -2.511  -2.898   0.738  1.00  0.00           H  
HETATM   62  H20 UNL     1      -4.382   0.529  -0.241  1.00  0.00           H  
HETATM   63  H21 UNL     1      -5.006  -2.431  -0.397  1.00  0.00           H  
HETATM   64  H22 UNL     1      -6.764   0.153  -0.364  1.00  0.00           H  
HETATM   65  H23 UNL     1      -8.136  -3.803  -0.613  1.00  0.00           H  
HETATM   66  H24 UNL     1      -6.541  -3.331  -1.400  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.663  -3.408   0.426  1.00  0.00           H  
HETATM   68  H26 UNL     1     -11.974  -3.213  -1.547  1.00  0.00           H  
HETATM   69  H27 UNL     1     -12.631  -2.442  -3.044  1.00  0.00           H  
HETATM   70  H28 UNL     1     -10.912  -2.162  -2.529  1.00  0.00           H  
HETATM   71  H29 UNL     1     -13.957  -0.034  -2.136  1.00  0.00           H  
HETATM   72  H30 UNL     1     -14.421  -1.677  -1.584  1.00  0.00           H  
HETATM   73  H31 UNL     1     -14.935   0.675  -0.235  1.00  0.00           H  
HETATM   74  H32 UNL     1     -14.559  -1.896   0.906  1.00  0.00           H  
HETATM   75  H33 UNL     1     -13.601   0.826   1.701  1.00  0.00           H  
HETATM   76  H34 UNL     1     -12.963  -0.877   1.495  1.00  0.00           H  
HETATM   77  H35 UNL     1     -10.271   0.050   1.641  1.00  0.00           H  
HETATM   78  H36 UNL     1     -11.504   1.210   2.271  1.00  0.00           H  
HETATM   79  H37 UNL     1     -10.343   1.796   1.054  1.00  0.00           H  
HETATM   80  H38 UNL     1     -11.714   2.668  -0.089  1.00  0.00           H  
HETATM   81  H39 UNL     1     -13.205   1.958  -0.762  1.00  0.00           H  
HETATM   82  H40 UNL     1     -11.667   1.589  -1.568  1.00  0.00           H  
HETATM   83  H41 UNL     1      10.096  -1.002  -1.494  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.842   0.565  -2.022  1.00  0.00           H  
HETATM   85  H43 UNL     1      11.548  -0.967  -2.564  1.00  0.00           H  
HETATM   86  H44 UNL     1      12.971  -2.385   0.076  1.00  0.00           H  
HETATM   87  H45 UNL     1      11.463  -2.025   1.005  1.00  0.00           H  
HETATM   88  H46 UNL     1      11.391  -2.633  -0.685  1.00  0.00           H  
HETATM   89  H47 UNL     1      13.342   0.429  -1.867  1.00  0.00           H  
HETATM   90  H48 UNL     1      13.834  -1.185  -1.309  1.00  0.00           H  
HETATM   91  H49 UNL     1      15.234  -0.167   0.136  1.00  0.00           H  
HETATM   92  H50 UNL     1      13.865   2.255   0.298  1.00  0.00           H  
HETATM   93  H51 UNL     1      13.690  -0.850   1.776  1.00  0.00           H  
HETATM   94  H52 UNL     1      14.342   0.820   2.166  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   42
CONECT    3    4   36
CONECT    4    5    5    5
CONECT    5    6
CONECT    6    7    8    8
CONECT    7   46   47   48
CONECT    8    9   49
CONECT    9   10   10   50
CONECT   10   11   51
CONECT   11   12   13   13
CONECT   12   52   53   54
CONECT   13   14   55
CONECT   14   15   15   56
CONECT   15   16   57
CONECT   16   17   17   58
CONECT   17   18   19
CONECT   18   59   60   61
CONECT   19   20   20   62
CONECT   20   21   63
CONECT   21   22   22   64
CONECT   22   23   24
CONECT   23   65   66   67
CONECT   24   25   25   25
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   68   69   70
CONECT   29   30   71   72
CONECT   30   31   32   73
CONECT   31   74
CONECT   32   33   75   76
CONECT   33   34   35
CONECT   34   77   78   79
CONECT   35   80   81   82
CONECT   36   37   38   39
CONECT   37   83   84   85
CONECT   38   86   87   88
CONECT   39   40   89   90
CONECT   40   41   42   91
CONECT   41   92
CONECT   42   93   94
END

HMDB0036874
     RDKit          3D
Alloxanthin
 94 95  0  0  0  0  0  0  0  0999 V2000
   11.8944    1.7436    2.5176 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2996    0.7907    1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4616    0.4439    0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1309    0.9996    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0160    1.4559    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    1.9834    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4129    3.4483    0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169    1.1770    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    1.6498    0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2525    0.7881    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    1.1206    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3453    2.5391    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    0.1461    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542    0.4771   -0.0107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989   -0.4396   -0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8015   -0.1285   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795   -1.0055   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4662   -2.4425   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1413   -0.5280   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1388   -1.3634   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456   -0.9012   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5605   -1.7328   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2171   -3.1992   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -1.3060   -0.5235 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0972   -0.9670   -0.5451 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4814   -0.5874   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4018   -1.1722   -1.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9682   -2.2927   -2.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8229   -0.7834   -1.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2980   -0.2087   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1498   -1.1428    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2084    0.0910    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9333    0.5350    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9268    0.8845    1.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1331    1.7442   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9590   -0.5247   -0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0283   -0.4669   -1.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9344   -1.9502    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3573   -0.2295   -0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2401    0.3435    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4924    1.6905   -0.2130 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6656    0.2130    1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    2.2130    2.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8480    1.1975    3.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    2.5618    2.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7567    3.7388   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    3.7149    1.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    4.0306    0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.0988    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    2.7046    0.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5246   -0.2794    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6860    2.7161   -0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    2.6453    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697    3.2363    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3032   -0.8720    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491    1.5044    0.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.4598   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.9304   -0.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -3.0455   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4768   -2.6689   -0.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -2.8980    0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3819    0.5292   -0.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0060   -2.4309   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7643    0.1534   -0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1364   -3.8031   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5407   -3.3305   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6634   -3.4079    0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9742   -3.2125   -1.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6314   -2.4416   -3.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9123   -2.1621   -2.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9567   -0.0338   -2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4213   -1.6769   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9347    0.6752   -0.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5591   -1.8958    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6013    0.8255    1.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9634   -0.8766    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2715    0.0500    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5038    1.2101    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3433    1.7961    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7139    2.6675   -0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2045    1.9578   -0.7622 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6672    1.5886   -1.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0962   -1.0017   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8418    0.5649   -2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5478   -0.9674   -2.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9706   -2.3846    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4625   -2.0251    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908   -2.6332   -0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3417    0.4291   -1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8337   -1.1846   -1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2342   -0.1666    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8648    2.2551    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6896   -0.8498    1.7764 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3421    0.8204    2.1659 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  3  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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  1 44  1  0
  1 45  1  0
  7 46  1  0
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 42 94  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
7,7',8,8'-tetradehydro-b,b-Carotene-3,3'-diol	HMDB
Cryptomonaxanthin	HMDB
Manixanthin	HMDB
Pectenoxanthin	HMDB
Alloxanthin	MeSH

Chemical Formula

C₄₀H₅₂O₂

Average Molecular Weight

564.8397

Monoisotopic Molecular Weight

564.396730908

IUPAC Name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-[(3E,5E,7E,9E,11E,13E,15E)-18-(4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diyn-1-yl]-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

28380-31-6

SMILES

C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-20,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,29-15+,30-16+,31-19+,32-20+

InChI Key

DVICWXUADSCSLL-PJQROKOUSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036874)
Cell membrane (HMDB: HMDB0036874)

Cellular substructure

Extracellular (HMDB: HMDB0036874)
Membrane (HMDB: HMDB0036874)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036874)

Source

Endogenous

Endogenous (HMDB: HMDB0036874)

Animal

Animal (HMDB: HMDB0036874)

Exogenous

Food

Food (HMDB: HMDB0036874)

Aquatic origin

Fish

Channel catfish (FooDB: FOOD00324)

Mollusk

Mollusks (FooDB: FOOD00868)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036874)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036874)

Cellular process

Cell signaling (HMDB: HMDB0036874)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036874)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036874)

Nutrient

Nutrient (HMDB: HMDB0036874)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036874)

Emulsifier (HMDB: HMDB0036874)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	188 - 190 °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	0.00095 g/L	ALOGPS
logP	7.72	ALOGPS
logP	8.24	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.72	ChemAxon
pKa (Strongest Basic)	-0.87	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	191.44 m³·mol⁻¹	ChemAxon
Polarizability	73.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	246.949	31661259
DarkChem	[M-H]-	242.121	31661259
DeepCCS	[M+H]+	260.039	30932474
DeepCCS	[M-H]-	258.188	30932474
DeepCCS	[M-2H]-	291.429	30932474
DeepCCS	[M+Na]+	265.645	30932474
AllCCS	[M+H]+	257.0	32859911
AllCCS	[M+H-H2O]+	255.3	32859911
AllCCS	[M+NH4]+	258.6	32859911
AllCCS	[M+Na]+	259.1	32859911
AllCCS	[M-H]-	225.1	32859911
AllCCS	[M+Na-2H]-	228.4	32859911
AllCCS	[M+HCOO]-	232.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Alloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	6153.5	Standard polar	33892256
Alloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	4676.9	Standard non polar	33892256
Alloxanthin	C\C(\C=C\C=C(/C)C#CC1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C#CC1=C(C)CC(O)CC1(C)C	4374.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Alloxanthin,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)C#CC2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4404.0	Semi standard non polar	33892256
Alloxanthin,2TMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)CC(O[Si](C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C)C1	4330.0	Semi standard non polar	33892256
Alloxanthin,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)C#CC2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O)C1	4631.1	Semi standard non polar	33892256
Alloxanthin,2TBDMS,isomer #1	CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C#CC2=C(C)CC(O[Si](C)(C)C(C)(C)C)CC2(C)C)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4803.1	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 - Alloxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2000190000-f6102c1c421c7d41666e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alloxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-00di-2100049000-676bc1713d2a18308c8c	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alloxanthin GC-MS ("Alloxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alloxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alloxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Alloxanthin 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 - Alloxanthin 10V, Positive-QTOF	splash10-014j-0011090000-8c758f03201e45452f6c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 20V, Positive-QTOF	splash10-0002-0759450000-382bf4f291a09351585a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 40V, Positive-QTOF	splash10-0002-1439430000-2f339e64328fce3ff30a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 10V, Negative-QTOF	splash10-03di-0000090000-5d370f6307a42c62a5c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 20V, Negative-QTOF	splash10-03di-0000090000-64575b0b1571dc9dceec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 40V, Negative-QTOF	splash10-0002-0312290000-598f440dab1a11474bbf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 10V, Negative-QTOF	splash10-03di-0002090000-37297b1ee91dfcd3cf82	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 20V, Negative-QTOF	splash10-03di-0016090000-8241f0bb8d4fc69a2649	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 40V, Negative-QTOF	splash10-001j-0339210000-6a77821b58aa9bb0fc90	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 10V, Positive-QTOF	splash10-014i-0130390000-e47bef973f43bacd2e35	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 20V, Positive-QTOF	splash10-0092-0248490000-041e636a041dc9b760d5	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Alloxanthin 40V, Positive-QTOF	splash10-0bvi-0029500000-df4e73a776dd015c521a	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

FDB015830

KNApSAcK ID

C00022862

Chemspider ID

10469527

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12305997

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 Alloxanthin (HMDB0036874)

MOL for HMDB0036874 (Alloxanthin)

3D MOL for HMDB0036874 (Alloxanthin)

3D SDF for HMDB0036874 (Alloxanthin)

3D-SDF for HMDB0036874 (Alloxanthin)

PDB for HMDB0036874 (Alloxanthin)

3D PDB for HMDB0036874 (Alloxanthin)

SMILES for HMDB0036874 (Alloxanthin)

INCHI for HMDB0036874 (Alloxanthin)

Structure for HMDB0036874 (Alloxanthin)

3D Structure for HMDB0036874 (Alloxanthin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra