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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:48:53 UTC

Update Date

2022-03-07 02:55:24 UTC

HMDB ID

HMDB0037564

Secondary Accession Numbers

HMDB37564

Metabolite Identification

Common Name

Mutatoxanthin

Description

Mutatoxanthin 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 Mutatoxanthin.

Structure

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


  Mrv0541 02241207442D          

 43 45  0  0  0  0            999 V2000
   -7.0910    0.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1787    0.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END

HMDB0037564
     RDKit          3D
Mutatoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 02241207442D          

 43 45  0  0  0  0            999 V2000
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    4.2419    2.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037564

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)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/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+

> <INCHI_KEY>
IFYMEZNJCAQUME-MTCCZOJNSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
72.57410621755403

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-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>
8.14

> <JCHEM_LOGP>
7.532975991666664

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128958926789295

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0895004112641553

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
193.51370000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-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

$$$$

HMDB0037564
     RDKit          3D
Mutatoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
   11.1842   -4.5939   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464   -4.6195   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797   -3.9427    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186   -3.2248   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -2.3542   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -1.7379   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -1.3335    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -1.0925   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -0.3996    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.0957   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    0.7967    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1307    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.1694   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    1.8579   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.1140   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.7756   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    2.8549   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.2871   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    3.3198   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    3.3593   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849    3.8058   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942    3.8256   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    3.4027   -3.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3264    4.1234   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9303    2.7358   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4817    2.4806   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2225    1.2803   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1173    0.6384   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    0.2065    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8772    1.6711    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8441    2.1841    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    2.4185    3.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0649    3.3522    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769    3.6865    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6149    4.5368   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3282    4.4039   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -4.4645    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4559   -4.2377    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -4.1906    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -5.0360    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701   -4.2252    2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -5.2422    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -4.6524   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599   -5.6019   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994   -3.7770   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3931   -3.4994   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -1.9373   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115   -1.6181    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -0.1809    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -1.6135    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -1.1291   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.2953    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.0267   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.6687    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9519    2.2401    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8918   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.2372    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    1.7510   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    3.1946    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.7594   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    2.4368   -3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8342    3.6374   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    3.0601   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    4.1371   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7958    4.8344   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.1728    0.6795    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4623   -6.3315    0.6966 H   0  0  0  0  0  0  0  0  0  0  0  0
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 41 43  1  0
 43  2  1  0
 36 24  1  0
 34 26  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  5 48  1  0
  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 14 59  1  0
 15 60  1  0
 16 61  1  0
 18 62  1  0
 18 63  1  0
 18 64  1  0
 19 65  1  0
 20 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 28 73  1  0
 28 74  1  0
 28 75  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 30 79  1  0
 30 80  1  0
 31 81  1  0
 32 82  1  0
 33 83  1  0
 33 84  1  0
 35 85  1  0
 35 86  1  0
 35 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 39 93  1  0
 40 94  1  0
 40 95  1  0
 41 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
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  O   UNK     0     -13.237   0.413   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -11.937  -0.413   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.518   0.413   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -11.937  -1.950   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.518  -2.777   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.809  -4.077   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -7.800   0.059   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -6.855  -1.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.800  -2.422   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.218  -1.950   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.218  -0.413   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -9.218   1.122   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.346  -4.077   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.555   1.122   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.555  -0.413   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.137  -1.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.837  -0.413   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.536  -1.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.118  -0.413   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.118   1.122   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.183  -1.240   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.481  -0.532   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.900  -1.240   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.200  -0.532   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.500  -1.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.500  -2.777   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.918  -0.532   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.218  -1.240   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.518  -0.532   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.936  -1.359   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.936  -2.895   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.237  -0.532   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.237   1.004   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.936   1.713   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.936   3.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.237   4.077   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.218   1.713   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.218   3.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.518   4.077   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.464  -0.295   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.518   1.004   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.573  -0.295   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.918   4.077   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   11                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6   10   13                                             
CONECT    6    5                                                            
CONECT    7    8   11                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10                                                       
CONECT   10    5    9   11                                                  
CONECT   11    3    7   10   12                                             
CONECT   12   11                                                            
CONECT   13    5                                                            
CONECT   14   15                                                            
CONECT   15    8   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   41                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35                                                            
CONECT   37   38   41                                                       
CONECT   38   37   39   43                                                  
CONECT   39   35   38                                                       
CONECT   40   41                                                            
CONECT   41   34   37   40   42                                             
CONECT   42   41                                                            
CONECT   43   38                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

COMPND    HMDB0037564
HETATM    1  C1  UNL     1      11.184  -4.594  -1.410  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.546  -4.619  -0.073  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.380  -3.943   0.217  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.919  -3.225  -0.911  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.041  -2.354  -1.061  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.236  -1.738  -0.087  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.460  -1.333   1.324  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.179  -1.092  -0.602  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.205  -0.400   0.192  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.196   0.096  -0.467  1.00  0.00           C  
HETATM   11  C11 UNL     1       3.108   0.797   0.126  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.939   1.131   1.506  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.067   1.169  -0.764  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.975   1.858  -0.126  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.100   2.114  -0.916  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.306   2.776  -0.491  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.271   2.855  -1.444  1.00  0.00           C  
HETATM   18  C18 UNL     1      -1.943   2.287  -2.754  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.582   3.320  -1.011  1.00  0.00           C  
HETATM   20  C20 UNL     1      -4.562   3.359  -1.882  1.00  0.00           C  
HETATM   21  C21 UNL     1      -5.885   3.806  -1.481  1.00  0.00           C  
HETATM   22  C22 UNL     1      -6.894   3.826  -2.326  1.00  0.00           C  
HETATM   23  C23 UNL     1      -6.693   3.403  -3.716  1.00  0.00           C  
HETATM   24  C24 UNL     1      -8.326   4.123  -1.902  1.00  0.00           C  
HETATM   25  C25 UNL     1      -8.930   2.736  -1.992  1.00  0.00           C  
HETATM   26  C26 UNL     1      -9.482   2.481  -0.830  1.00  0.00           C  
HETATM   27  C27 UNL     1     -10.222   1.280  -0.296  1.00  0.00           C  
HETATM   28  C28 UNL     1     -11.117   0.638  -1.295  1.00  0.00           C  
HETATM   29  C29 UNL     1      -9.154   0.206   0.048  1.00  0.00           C  
HETATM   30  C30 UNL     1     -10.877   1.671   0.990  1.00  0.00           C  
HETATM   31  C31 UNL     1      -9.844   2.184   1.959  1.00  0.00           C  
HETATM   32  O1  UNL     1     -10.468   2.419   3.195  1.00  0.00           O  
HETATM   33  C32 UNL     1      -9.065   3.352   1.460  1.00  0.00           C  
HETATM   34  C33 UNL     1      -9.377   3.687   0.013  1.00  0.00           C  
HETATM   35  C34 UNL     1     -10.615   4.537  -0.152  1.00  0.00           C  
HETATM   36  O2  UNL     1      -8.328   4.404  -0.551  1.00  0.00           O  
HETATM   37  C35 UNL     1       8.821  -4.465   1.474  1.00  0.00           C  
HETATM   38  C36 UNL     1       8.832  -6.045   1.299  1.00  0.00           C  
HETATM   39  C37 UNL     1       7.456  -4.238   1.929  1.00  0.00           C  
HETATM   40  C38 UNL     1       9.789  -4.191   2.609  1.00  0.00           C  
HETATM   41  C39 UNL     1      11.036  -5.036   2.390  1.00  0.00           C  
HETATM   42  O3  UNL     1      12.070  -4.225   2.967  1.00  0.00           O  
HETATM   43  C40 UNL     1      11.343  -5.242   0.974  1.00  0.00           C  
HETATM   44  H1  UNL     1      10.517  -4.652  -2.255  1.00  0.00           H  
HETATM   45  H2  UNL     1      11.760  -5.602  -1.488  1.00  0.00           H  
HETATM   46  H3  UNL     1      11.899  -3.777  -1.517  1.00  0.00           H  
HETATM   47  H4  UNL     1       9.393  -3.499  -1.939  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.935  -1.937  -2.166  1.00  0.00           H  
HETATM   49  H6  UNL     1       8.412  -1.618   1.745  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.480  -0.181   1.318  1.00  0.00           H  
HETATM   51  H8  UNL     1       6.582  -1.614   1.902  1.00  0.00           H  
HETATM   52  H9  UNL     1       6.075  -1.129  -1.697  1.00  0.00           H  
HETATM   53  H10 UNL     1       5.296  -0.295   1.258  1.00  0.00           H  
HETATM   54  H11 UNL     1       4.217  -0.027  -1.587  1.00  0.00           H  
HETATM   55  H12 UNL     1       3.692   0.669   2.198  1.00  0.00           H  
HETATM   56  H13 UNL     1       1.931   0.803   1.910  1.00  0.00           H  
HETATM   57  H14 UNL     1       2.952   2.240   1.704  1.00  0.00           H  
HETATM   58  H15 UNL     1       2.302   0.892  -1.694  1.00  0.00           H  
HETATM   59  H16 UNL     1       0.950   2.237   0.856  1.00  0.00           H  
HETATM   60  H17 UNL     1       0.073   1.751  -1.952  1.00  0.00           H  
HETATM   61  H18 UNL     1      -1.429   3.195   0.485  1.00  0.00           H  
HETATM   62  H19 UNL     1      -1.049   2.759  -3.245  1.00  0.00           H  
HETATM   63  H20 UNL     1      -2.766   2.437  -3.458  1.00  0.00           H  
HETATM   64  H21 UNL     1      -1.805   1.184  -2.689  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.834   3.637  -0.008  1.00  0.00           H  
HETATM   66  H23 UNL     1      -4.430   3.060  -2.931  1.00  0.00           H  
HETATM   67  H24 UNL     1      -6.058   4.137  -0.474  1.00  0.00           H  
HETATM   68  H25 UNL     1      -6.264   4.253  -4.295  1.00  0.00           H  
HETATM   69  H26 UNL     1      -7.681   3.212  -4.232  1.00  0.00           H  
HETATM   70  H27 UNL     1      -6.149   2.449  -3.822  1.00  0.00           H  
HETATM   71  H28 UNL     1      -8.796   4.834  -2.553  1.00  0.00           H  
HETATM   72  H29 UNL     1      -8.905   2.108  -2.853  1.00  0.00           H  
HETATM   73  H30 UNL     1     -12.158   0.529  -0.933  1.00  0.00           H  
HETATM   74  H31 UNL     1     -10.801  -0.427  -1.555  1.00  0.00           H  
HETATM   75  H32 UNL     1     -11.146   1.148  -2.285  1.00  0.00           H  
HETATM   76  H33 UNL     1      -9.052  -0.427  -0.857  1.00  0.00           H  
HETATM   77  H34 UNL     1      -8.173   0.679   0.253  1.00  0.00           H  
HETATM   78  H35 UNL     1      -9.546  -0.361   0.897  1.00  0.00           H  
HETATM   79  H36 UNL     1     -11.739   2.315   0.830  1.00  0.00           H  
HETATM   80  H37 UNL     1     -11.300   0.744   1.477  1.00  0.00           H  
HETATM   81  H38 UNL     1      -9.131   1.345   2.122  1.00  0.00           H  
HETATM   82  H39 UNL     1     -11.459   2.279   3.074  1.00  0.00           H  
HETATM   83  H40 UNL     1      -9.333   4.232   2.075  1.00  0.00           H  
HETATM   84  H41 UNL     1      -7.964   3.233   1.540  1.00  0.00           H  
HETATM   85  H42 UNL     1     -11.155   4.159  -1.053  1.00  0.00           H  
HETATM   86  H43 UNL     1     -10.323   5.591  -0.400  1.00  0.00           H  
HETATM   87  H44 UNL     1     -11.259   4.615   0.724  1.00  0.00           H  
HETATM   88  H45 UNL     1       7.878  -6.436   1.796  1.00  0.00           H  
HETATM   89  H46 UNL     1       8.676  -6.252   0.229  1.00  0.00           H  
HETATM   90  H47 UNL     1       9.631  -6.505   1.809  1.00  0.00           H  
HETATM   91  H48 UNL     1       7.439  -3.534   2.808  1.00  0.00           H  
HETATM   92  H49 UNL     1       7.040  -5.222   2.426  1.00  0.00           H  
HETATM   93  H50 UNL     1       6.722  -4.039   1.150  1.00  0.00           H  
HETATM   94  H51 UNL     1      10.038  -3.125   2.630  1.00  0.00           H  
HETATM   95  H52 UNL     1       9.327  -4.488   3.553  1.00  0.00           H  
HETATM   96  H53 UNL     1      10.976  -5.930   3.036  1.00  0.00           H  
HETATM   97  H54 UNL     1      12.872  -4.244   2.369  1.00  0.00           H  
HETATM   98  H55 UNL     1      12.440  -4.848   0.802  1.00  0.00           H  
HETATM   99  H56 UNL     1      11.462  -6.331   0.697  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3    3   43
CONECT    3    4   37
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   13   13
CONECT   12   55   56   57
CONECT   13   14   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   20   65
CONECT   20   21   66
CONECT   21   22   22   67
CONECT   22   23   24
CONECT   23   68   69   70
CONECT   24   25   36   71
CONECT   25   26   26   72
CONECT   26   27   34
CONECT   27   28   29   30
CONECT   28   73   74   75
CONECT   29   76   77   78
CONECT   30   31   79   80
CONECT   31   32   33   81
CONECT   32   82
CONECT   33   34   83   84
CONECT   34   35   36
CONECT   35   85   86   87
CONECT   37   38   39   40
CONECT   38   88   89   90
CONECT   39   91   92   93
CONECT   40   41   94   95
CONECT   41   42   43   96
CONECT   42   97
CONECT   43   98   99
END

HMDB0037564
     RDKit          3D
Mutatoxanthin
 99101  0  0  0  0  0  0  0  0999 V2000
   11.1842   -4.5939   -1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5464   -4.6195   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3797   -3.9427    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9186   -3.2248   -0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0412   -2.3542   -1.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -1.7379   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4601   -1.3335    1.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1790   -1.0925   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2053   -0.3996    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    0.0957   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1083    0.7967    0.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1307    1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0665    1.1694   -0.7644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9753    1.8579   -0.1259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002    2.1140   -0.9159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    2.7756   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    2.8549   -1.4444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9428    2.2871   -2.7537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5820    3.3198   -1.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5616    3.3593   -1.8817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8849    3.8058   -1.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8942    3.8256   -2.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6933    3.4027   -3.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3264    4.1234   -1.9016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9303    2.7358   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4817    2.4806   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2225    1.2803   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1173    0.6384   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1536    0.2065    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8772    1.6711    0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8441    2.1841    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4680    2.4185    3.1948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0649    3.3522    1.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769    3.6865    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6149    4.5368   -0.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3282    4.4039   -0.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209   -4.4645    1.4739 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8322   -6.0450    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4559   -4.2377    1.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7893   -4.1906    2.6092 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -5.0360    2.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0701   -4.2252    2.9668 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427   -5.2422    0.9744 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -4.6524   -2.2546 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599   -5.6019   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8994   -3.7770   -1.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3931   -3.4994   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9350   -1.9373   -2.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115   -1.6181    1.7452 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4803   -0.1809    1.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -1.6135    1.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0749   -1.1291   -1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.2953    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2168   -0.0267   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6920    0.6687    2.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    0.8030    1.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519    2.2401    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3017    0.8918   -1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.2372    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0733    1.7510   -1.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293    3.1946    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0493    2.7594   -3.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7659    2.4368   -3.4581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8047    1.1835   -2.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    3.6374   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4296    3.0601   -2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0582    4.1371   -0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2645    4.2527   -4.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6808    3.2119   -4.2316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    2.4487   -3.8217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7958    4.8344   -2.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9054    2.1077   -2.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1580    0.5293   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8015   -0.4266   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1461    1.1485   -2.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0516   -0.4271   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1728    0.6795    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5458   -0.3615    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7388    2.3153    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3002    0.7441    1.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1306    1.3449    2.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4593    2.2792    3.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3335    4.2323    2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9636    3.2334    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1548    4.1592   -1.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3226    5.5908   -0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2590    4.6154    0.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8784   -6.4361    1.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6757   -6.2520    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307   -6.5054    1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385   -3.5340    2.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -5.2216    2.4258 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7216   -4.0391    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -3.1248    2.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3272   -4.4883    3.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9758   -5.9299    3.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8715   -4.2445    2.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4405   -4.8479    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4623   -6.3315    0.6966 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
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  8  9  1  0
  9 10  2  0
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 43 99  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(3S,3'r,5R)-5,8-Epoxy-5,8-dihydro-beta,beta-carotene-3,3'-diol	HMDB
5,8-Epoxy-5,8-dihydro-b,b-carotene-3,3'-diol	HMDB
(8S)-Mutatoxanthin	HMDB
(8R)-Mutatoxanthin	HMDB

Chemical Formula

C₄₀H₅₆O₃

Average Molecular Weight

584.8708

Monoisotopic Molecular Weight

584.422945658

IUPAC Name

2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-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-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(4-hydroxy-2,6,6-trimethylcyclohex-1-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

31661-06-0

SMILES

C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)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/h11-22,24,33-34,36,41-42H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21-,28-15+,29-16+,30-18+,31-20+

InChI Key

IFYMEZNJCAQUME-MTCCZOJNSA-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

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037564)

Source

Exogenous

Food

Food (HMDB: HMDB0037564)

Fruit

Tropical fruit

Star fruit (FooDB: FOOD00023)

Citrus

Sweet orange (FooDB: FOOD00057)

Berry

Common grape (FooDB: FOOD00204)

Fruits (FooDB: FOOD00871)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Exogenous (HMDB: HMDB0037564)

Endogenous

Plant

Plant (HMDB: HMDB0037564)

Animal

Animal (HMDB: HMDB0037564)

Endogenous (HMDB: HMDB0037564)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0037564)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0037564)

Lipid metabolism pathway (HMDB: HMDB0037564)

Cellular process

Cell signaling (HMDB: HMDB0037564)

Biochemical process

Lipid transport (HMDB: HMDB0037564)

Role

Biological role

Energy source (HMDB: HMDB0037564)

Industrial application

Manufacturing industry

Material processing agent

Solid material processing agent

Protective agent

Antioxidant (HMDB: HMDB0037564)

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0037564)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	171 °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	0.00059 g/L	ALOGPS
logP	8.14	ALOGPS
logP	7.53	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.13	ChemAxon
pKa (Strongest Basic)	-1.1	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	193.51 m³·mol⁻¹	ChemAxon
Polarizability	72.57 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]+	250.477	31661259
DarkChem	[M-H]-	245.54	31661259
DeepCCS	[M+H]+	267.006	30932474
DeepCCS	[M-H]-	265.111	30932474
DeepCCS	[M-2H]-	298.352	30932474
DeepCCS	[M+Na]+	272.683	30932474
AllCCS	[M+H]+	261.8	32859911
AllCCS	[M+H-H2O]+	260.3	32859911
AllCCS	[M+NH4]+	263.3	32859911
AllCCS	[M+Na]+	263.7	32859911
AllCCS	[M-H]-	235.4	32859911
AllCCS	[M+Na-2H]-	239.5	32859911
AllCCS	[M+HCOO]-	244.2	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.86 minutes	32390414
Predicted by Siyang on May 30, 2022	32.0705 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	0.98 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5205.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	692.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	335.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	324.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	253.1 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1513.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	988.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	126.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	2758.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1009.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	2069.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1125.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	680.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	176.9 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	710.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mutatoxanthin	C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	5733.7	Standard polar	33892256
Mutatoxanthin	C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4568.5	Standard non polar	33892256
Mutatoxanthin	C\C(\C=C\C=C(/C)\C=C/C1=C(C)CC(O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CC(O)CC(C)(C)C2=C1	4488.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Mutatoxanthin,1TMS,isomer #1	CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C2C=C3C(C)(C)CC(O)CC3(C)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4541.7	Semi standard non polar	33892256
Mutatoxanthin,1TMS,isomer #2	CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C2C=C3C(C)(C)CC(O[Si](C)(C)C)CC3(C)O2)C(C)(C)CC(O)C1	4564.2	Semi standard non polar	33892256
Mutatoxanthin,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)C2C=C3C(C)(C)CC(O[Si](C)(C)C)CC3(C)O2)C(C)(C)CC(O[Si](C)(C)C)C1	4490.4	Semi standard non polar	33892256
Mutatoxanthin,1TBDMS,isomer #1	CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C2C=C3C(C)(C)CC(O)CC3(C)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4769.2	Semi standard non polar	33892256
Mutatoxanthin,1TBDMS,isomer #2	CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C2C=C3C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O2)C(C)(C)CC(O)C1	4799.1	Semi standard non polar	33892256
Mutatoxanthin,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)C2C=C3C(C)(C)CC(O[Si](C)(C)C(C)(C)C)CC3(C)O2)C(C)(C)CC(O[Si](C)(C)C(C)(C)C)C1	4956.1	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 - Mutatoxanthin GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-0200290000-4d6a40bb893975c7238a	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS (1 TMS) - 70eV, Positive	splash10-0006-2400029000-35fbe6bece7aa55f0546	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS ("Mutatoxanthin,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-15	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatoxanthin 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 - Mutatoxanthin 10V, Positive-QTOF	splash10-014i-0111190000-84358dfd692bb609bc81	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 20V, Positive-QTOF	splash10-02aj-0956840000-fc3c8803b4fb673bf67e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 40V, Positive-QTOF	splash10-08fr-0559510000-c7e6f45a56ea198e375c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 10V, Negative-QTOF	splash10-001i-0000090000-2d0701659ce708329fff	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 20V, Negative-QTOF	splash10-0159-0200090000-04552e74d9689bbe1e42	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 40V, Negative-QTOF	splash10-014i-0501490000-2fdaf55e3f5c77984111	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 10V, Negative-QTOF	splash10-001i-0000090000-bf6c6b47c5a7b499450e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 20V, Negative-QTOF	splash10-001i-0013190000-040d4d907ab60c8df2c0	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 40V, Negative-QTOF	splash10-014m-0139540000-226c06c81326bd7ce50f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 10V, Positive-QTOF	splash10-000i-0132490000-40eff8703b3885e34d5d	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 20V, Positive-QTOF	splash10-014r-0249380000-d07e67c9286e164a30e2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatoxanthin 40V, Positive-QTOF	splash10-03e9-0679100000-13092ab57685fe220c83	2021-09-25	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

FDB016647

KNApSAcK ID

C00022950

Chemspider ID

35014434

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752205

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 Mutatoxanthin (HMDB0037564)

MOL for HMDB0037564 (Mutatoxanthin)

3D MOL for HMDB0037564 (Mutatoxanthin)

3D SDF for HMDB0037564 (Mutatoxanthin)

3D-SDF for HMDB0037564 (Mutatoxanthin)

PDB for HMDB0037564 (Mutatoxanthin)

3D PDB for HMDB0037564 (Mutatoxanthin)

SMILES for HMDB0037564 (Mutatoxanthin)

INCHI for HMDB0037564 (Mutatoxanthin)

Structure for HMDB0037564 (Mutatoxanthin)

3D Structure for HMDB0037564 (Mutatoxanthin)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra