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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:02:58 UTC

Update Date

2022-03-07 02:55:06 UTC

HMDB ID

HMDB0036869

Secondary Accession Numbers

HMDB36869

Metabolite Identification

Common Name

Mutatochrome

Description

Mutatochrome, also known as flavacin?, 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. Thus, mutatochrome is considered to be an isoprenoid. Based on a literature review a small amount of articles have been published on Mutatochrome.

Structure

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

Mutatochrome
  Mrv1572001071617052D          

 41 43  0  0  0  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8337    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2462    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0712    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4837    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4549    5.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7841    4.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    2.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8371    0.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1681   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1075   -2.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  2 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 32 40  1  0  0  0  0
 40 41  2  0  0  0  0
 30 41  1  0  0  0  0
M  END

HMDB0036869
     RDKit          3D
Mutatochrome
 97 99  0  0  0  0  0  0  0  0999 V2000
  -12.0313   -1.4302   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1269   -0.4663    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7459   -0.5531    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3594   -0.8824   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -1.8109   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.5763    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -1.1119   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.7541    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.2143   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.1077   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0713   -1.1754   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4082    0.0806   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834    0.0804   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2650   -0.4612   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -0.7558   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.5250   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    2.2448   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    2.4372   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    1.2521   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1697    1.5108    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1433    0.9919    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  3  4  1  0
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  5  6  1  0
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 39 93  1  0
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 40 95  1  0
 41 96  1  0
 41 97  1  0
M  END

Mutatochrome
  Mrv1572001071617052D          

 41 43  0  0  0  0            999 V2000
   -5.1212    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5337    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3587    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7712    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    3.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0087    4.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5962    5.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
HMDB0036869

> <DATABASE_NAME>
hmdb

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

> <INCHI_KEY>
GFPJSSAOISEBQL-FZKBJVJCSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.05343476780894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.72

> <JCHEM_LOGP>
10.379207051666667

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.272741089576406

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
190.2183000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mutatochrome

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0036869
     RDKit          3D
Mutatochrome
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M  END

HEADER    PROTEIN                                 07-JAN-16   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Mutatochrome                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-JAN-16         0                                  
HETATM    1  C   UNK     0      -9.560   6.699   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.330   5.366   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.870   5.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.640   6.699   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.180   6.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.950   8.033   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -14.180   9.367   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -16.490   8.033   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -17.260   6.699   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -18.800   6.699   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -19.570   5.366   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -18.800   4.032   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.110   5.366   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -21.880   6.699   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -21.110   8.033   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.570   8.033   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -19.516   9.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -18.264   8.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.560   4.032   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.020   4.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.250   2.698   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.710   2.698   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.940   1.365   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.710   0.031   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400   1.365   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.090  -2.636   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.429   0.999   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.914  -4.022   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.934  -4.022   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   10   17   18                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   41                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34   40                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   32   41                                                  
CONECT   41   40   30                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   86    0
END

COMPND    HMDB0036869
HETATM    1  C1  UNL     1     -12.031  -1.430  -1.021  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.127  -0.466   0.082  1.00  0.00           C  
HETATM    3  C3  UNL     1     -10.955  -0.022   0.651  1.00  0.00           C  
HETATM    4  C4  UNL     1      -9.746  -0.553   0.096  1.00  0.00           C  
HETATM    5  C5  UNL     1      -8.539  -0.259   0.508  1.00  0.00           C  
HETATM    6  C6  UNL     1      -7.359  -0.882  -0.170  1.00  0.00           C  
HETATM    7  C7  UNL     1      -7.606  -1.811  -1.289  1.00  0.00           C  
HETATM    8  C8  UNL     1      -6.163  -0.576   0.258  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.939  -1.112  -0.329  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.765  -0.754   0.176  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.501  -1.214  -0.332  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.330  -2.108  -1.485  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.390  -0.779   0.284  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.071  -1.175  -0.151  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.983  -0.717   0.493  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.348  -1.028   0.157  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.323  -0.520   0.885  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.971   0.341   2.028  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.697  -0.724   0.500  1.00  0.00           C  
HETATM   20  C20 UNL     1       5.740  -0.293   1.148  1.00  0.00           C  
HETATM   21  C21 UNL     1       7.144  -0.518   0.709  1.00  0.00           C  
HETATM   22  C22 UNL     1       8.139  -0.059   1.454  1.00  0.00           C  
HETATM   23  C23 UNL     1       7.805   0.662   2.717  1.00  0.00           C  
HETATM   24  C24 UNL     1       9.542  -0.256   1.025  1.00  0.00           C  
HETATM   25  C25 UNL     1       9.722  -0.804  -0.315  1.00  0.00           C  
HETATM   26  C26 UNL     1      10.408   0.081  -1.018  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.883   0.080  -2.416  1.00  0.00           C  
HETATM   28  C28 UNL     1      12.265  -0.461  -2.575  1.00  0.00           C  
HETATM   29  C29 UNL     1       9.956  -0.756  -3.302  1.00  0.00           C  
HETATM   30  C30 UNL     1      10.916   1.525  -2.962  1.00  0.00           C  
HETATM   31  C31 UNL     1       9.780   2.245  -2.280  1.00  0.00           C  
HETATM   32  C32 UNL     1       9.995   2.437  -0.796  1.00  0.00           C  
HETATM   33  C33 UNL     1      10.710   1.252  -0.171  1.00  0.00           C  
HETATM   34  C34 UNL     1      12.170   1.511   0.026  1.00  0.00           C  
HETATM   35  O1  UNL     1      10.143   0.992   1.069  1.00  0.00           O  
HETATM   36  C35 UNL     1     -11.174   0.969   1.687  1.00  0.00           C  
HETATM   37  C36 UNL     1     -11.702   2.279   1.043  1.00  0.00           C  
HETATM   38  C37 UNL     1     -10.041   1.397   2.555  1.00  0.00           C  
HETATM   39  C38 UNL     1     -12.296   0.588   2.672  1.00  0.00           C  
HETATM   40  C39 UNL     1     -13.496   0.017   2.025  1.00  0.00           C  
HETATM   41  C40 UNL     1     -13.443   0.009   0.530  1.00  0.00           C  
HETATM   42  H1  UNL     1     -11.557  -2.394  -0.721  1.00  0.00           H  
HETATM   43  H2  UNL     1     -11.454  -1.007  -1.871  1.00  0.00           H  
HETATM   44  H3  UNL     1     -13.054  -1.687  -1.405  1.00  0.00           H  
HETATM   45  H4  UNL     1      -9.829  -1.270  -0.752  1.00  0.00           H  
HETATM   46  H5  UNL     1      -8.313   0.393   1.292  1.00  0.00           H  
HETATM   47  H6  UNL     1      -8.387  -2.573  -1.039  1.00  0.00           H  
HETATM   48  H7  UNL     1      -8.027  -1.244  -2.158  1.00  0.00           H  
HETATM   49  H8  UNL     1      -6.686  -2.354  -1.536  1.00  0.00           H  
HETATM   50  H9  UNL     1      -6.067   0.123   1.110  1.00  0.00           H  
HETATM   51  H10 UNL     1      -4.936  -1.788  -1.157  1.00  0.00           H  
HETATM   52  H11 UNL     1      -3.785  -0.062   1.031  1.00  0.00           H  
HETATM   53  H12 UNL     1      -3.254  -2.222  -2.082  1.00  0.00           H  
HETATM   54  H13 UNL     1      -1.544  -1.683  -2.189  1.00  0.00           H  
HETATM   55  H14 UNL     1      -2.037  -3.154  -1.215  1.00  0.00           H  
HETATM   56  H15 UNL     1      -1.496  -0.099   1.147  1.00  0.00           H  
HETATM   57  H16 UNL     1       0.075  -1.855  -1.010  1.00  0.00           H  
HETATM   58  H17 UNL     1       0.775  -0.054   1.335  1.00  0.00           H  
HETATM   59  H18 UNL     1       2.538  -1.689  -0.703  1.00  0.00           H  
HETATM   60  H19 UNL     1       3.809   0.564   2.702  1.00  0.00           H  
HETATM   61  H20 UNL     1       2.540   1.318   1.699  1.00  0.00           H  
HETATM   62  H21 UNL     1       2.218  -0.178   2.702  1.00  0.00           H  
HETATM   63  H22 UNL     1       4.914  -1.293  -0.423  1.00  0.00           H  
HETATM   64  H23 UNL     1       5.607   0.262   2.061  1.00  0.00           H  
HETATM   65  H24 UNL     1       7.305  -1.053  -0.209  1.00  0.00           H  
HETATM   66  H25 UNL     1       7.262   0.037   3.448  1.00  0.00           H  
HETATM   67  H26 UNL     1       8.743   0.990   3.219  1.00  0.00           H  
HETATM   68  H27 UNL     1       7.242   1.580   2.436  1.00  0.00           H  
HETATM   69  H28 UNL     1       9.986  -0.967   1.774  1.00  0.00           H  
HETATM   70  H29 UNL     1       9.373  -1.755  -0.693  1.00  0.00           H  
HETATM   71  H30 UNL     1      13.020   0.360  -2.680  1.00  0.00           H  
HETATM   72  H31 UNL     1      12.334  -1.004  -3.563  1.00  0.00           H  
HETATM   73  H32 UNL     1      12.554  -1.230  -1.828  1.00  0.00           H  
HETATM   74  H33 UNL     1      10.213  -0.502  -4.352  1.00  0.00           H  
HETATM   75  H34 UNL     1       8.903  -0.635  -3.054  1.00  0.00           H  
HETATM   76  H35 UNL     1      10.227  -1.817  -3.122  1.00  0.00           H  
HETATM   77  H36 UNL     1      10.730   1.535  -4.035  1.00  0.00           H  
HETATM   78  H37 UNL     1      11.869   2.026  -2.720  1.00  0.00           H  
HETATM   79  H38 UNL     1       8.846   1.690  -2.519  1.00  0.00           H  
HETATM   80  H39 UNL     1       9.659   3.248  -2.744  1.00  0.00           H  
HETATM   81  H40 UNL     1      10.499   3.393  -0.626  1.00  0.00           H  
HETATM   82  H41 UNL     1       8.949   2.500  -0.367  1.00  0.00           H  
HETATM   83  H42 UNL     1      12.752   0.621  -0.292  1.00  0.00           H  
HETATM   84  H43 UNL     1      12.518   2.446  -0.456  1.00  0.00           H  
HETATM   85  H44 UNL     1      12.369   1.639   1.109  1.00  0.00           H  
HETATM   86  H45 UNL     1     -11.738   2.098  -0.062  1.00  0.00           H  
HETATM   87  H46 UNL     1     -10.911   3.035   1.178  1.00  0.00           H  
HETATM   88  H47 UNL     1     -12.664   2.583   1.431  1.00  0.00           H  
HETATM   89  H48 UNL     1     -10.474   2.101   3.391  1.00  0.00           H  
HETATM   90  H49 UNL     1      -9.527   0.614   3.113  1.00  0.00           H  
HETATM   91  H50 UNL     1      -9.418   2.108   1.976  1.00  0.00           H  
HETATM   92  H51 UNL     1     -11.926  -0.141   3.415  1.00  0.00           H  
HETATM   93  H52 UNL     1     -12.571   1.514   3.239  1.00  0.00           H  
HETATM   94  H53 UNL     1     -14.390   0.625   2.316  1.00  0.00           H  
HETATM   95  H54 UNL     1     -13.731  -1.026   2.368  1.00  0.00           H  
HETATM   96  H55 UNL     1     -14.244  -0.737   0.215  1.00  0.00           H  
HETATM   97  H56 UNL     1     -13.775   0.963   0.059  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3    3   41
CONECT    3    4   36
CONECT    4    5    5   45
CONECT    5    6   46
CONECT    6    7    8    8
CONECT    7   47   48   49
CONECT    8    9   50
CONECT    9   10   10   51
CONECT   10   11   52
CONECT   11   12   13   13
CONECT   12   53   54   55
CONECT   13   14   56
CONECT   14   15   15   57
CONECT   15   16   58
CONECT   16   17   17   59
CONECT   17   18   19
CONECT   18   60   61   62
CONECT   19   20   20   63
CONECT   20   21   64
CONECT   21   22   22   65
CONECT   22   23   24
CONECT   23   66   67   68
CONECT   24   25   35   69
CONECT   25   26   26   70
CONECT   26   27   33
CONECT   27   28   29   30
CONECT   28   71   72   73
CONECT   29   74   75   76
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   81   82
CONECT   33   34   35
CONECT   34   83   84   85
CONECT   36   37   38   39
CONECT   37   86   87   88
CONECT   38   89   90   91
CONECT   39   40   92   93
CONECT   40   41   94   95
CONECT   41   96   97
END

HMDB0036869
     RDKit          3D
Mutatochrome
 97 99  0  0  0  0  0  0  0  0999 V2000
  -12.0313   -1.4302   -1.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1269   -0.4663    0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9552   -0.0217    0.6505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7459   -0.5531    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5394   -0.2588    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3594   -0.8824   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6055   -1.8109   -1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1628   -0.5763    0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9388   -1.1119   -0.3285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647   -0.7541    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -1.2143   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3296   -2.1077   -1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901   -0.7788    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0713   -1.1754   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9834   -0.7174    0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -1.0276    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -0.5198    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9710    0.3412    2.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -0.7244    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7404   -0.2930    1.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437   -0.5182    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1394   -0.0587    1.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    0.6616    2.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422   -0.2559    1.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221   -0.8044   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4082    0.0806   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8834    0.0804   -2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2650   -0.4612   -2.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9556   -0.7558   -3.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.5250   -2.9617 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7804    2.2448   -2.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9949    2.4372   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    1.2521   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1697    1.5108    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1433    0.9919    1.0689 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1738    0.9688    1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7018    2.2794    1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0409    1.3971    2.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2961    0.5883    2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4963    0.0165    2.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4430    0.0095    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5569   -2.3939   -0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4537   -1.0067   -1.8705 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0537   -1.6867   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8293   -1.2704   -0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3134    0.3930    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3871   -2.5731   -1.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0271   -1.2442   -2.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6858   -2.3543   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0668    0.1233    1.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9361   -1.7880   -1.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.0619    1.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2539   -2.2215   -2.0824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441   -1.6826   -2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0366   -3.1539   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4960   -0.0993    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752   -1.8548   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -0.0544    1.3347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378   -1.6894   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    0.5638    2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    1.3182    1.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177   -0.1775    2.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9137   -1.2926   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6072    0.2620    2.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050   -1.0530   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0370    3.4479 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7428    0.9902    3.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2415    1.5798    2.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9861   -0.9672    1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3728   -1.7547   -0.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0197    0.3595   -2.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3341   -1.0036   -3.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5540   -1.2304   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2130   -0.5017   -4.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034   -0.6353   -3.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2270   -1.8167   -3.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7300    1.5353   -4.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8691    2.0255   -2.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463    1.6902   -2.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6593    3.2476   -2.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4993    3.3930   -0.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9493    2.5002   -0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7519    0.6214   -0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5179    2.4461   -0.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3691    1.6391    1.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7384    2.0979   -0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9109    3.0352    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6642    2.5833    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4740    2.1006    3.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5273    0.6140    3.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4175    2.1084    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9258   -0.1414    3.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5710    1.5136    3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3905    0.6249    2.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7312   -1.0264    2.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2443   -0.7373    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7754    0.9628    0.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  9 10  2  0
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  1 44  1  0
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  5 46  1  0
  7 47  1  0
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  8 50  1  0
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 37 86  1  0
 37 87  1  0
 37 88  1  0
 38 89  1  0
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 40 94  1  0
 40 95  1  0
 41 96  1  0
 41 97  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5,8-Epoxy-5,8-dihydro-b,b-carotene	HMDB
5,8-Monoepoxy-beta-carotene	HMDB
beta-Carotene 5,8-epoxide	HMDB
Flavacin?	HMDB
Mutatochrome	KEGG

Chemical Formula

C₄₀H₅₆O

Average Molecular Weight

552.887

Monoisotopic Molecular Weight

552.433116423

IUPAC Name

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

Traditional Name

mutatochrome

CAS Registry Number

515-06-0

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1

InChI Identifier

InChI=1S/C40H56O/c1-30(19-13-20-32(3)24-25-35-33(4)23-15-26-38(35,6)7)17-11-12-18-31(2)21-14-22-34(5)36-29-37-39(8,9)27-16-28-40(37,10)41-36/h11-14,17-22,24-25,29,36H,15-16,23,26-28H2,1-10H3/b12-11+,19-13+,21-14+,25-24+,30-17+,31-18+,32-20+,34-22+

InChI Key

GFPJSSAOISEBQL-FZKBJVJCSA-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
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

xanthophyll (CHEBI:7037 )
C40 isoprenoids (tetraterpenes) (C08605 )
Carotenoids (C08605 )
C40 isoprenoids (tetraterpenes) (LMPR01070277 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0036869)
Membrane (HMDB: HMDB0036869)

Source

Exogenous

Exogenous (HMDB: HMDB0036869)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)
Citrus (FooDB: FOOD00859)

Tropical fruit

Papaya (FooDB: FOOD00041)
Passion fruit (FooDB: FOOD00128)

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)
Garden tomato (var.) (FooDB: FOOD00173)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Leaf vegetable

Garland chrysanthemum (FooDB: FOOD00333)

Gourd

Bitter gourd (FooDB: FOOD00115)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Endogenous

Endogenous (HMDB: HMDB0036869)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	167 °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	0.00032 g/L	ALOGPS
logP	9.72	ALOGPS
logP	10.38	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	190.22 m³·mol⁻¹	ChemAxon
Polarizability	72.05 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	243.678	31661259
DarkChem	[M-H]-	241.543	31661259
DeepCCS	[M+H]+	259.248	30932474
DeepCCS	[M-H]-	257.332	30932474
DeepCCS	[M-2H]-	290.573	30932474
DeepCCS	[M+Na]+	265.038	30932474
AllCCS	[M+H]+	255.0	32859911
AllCCS	[M+H-H2O]+	253.3	32859911
AllCCS	[M+NH4]+	256.6	32859911
AllCCS	[M+Na]+	257.1	32859911
AllCCS	[M-H]-	228.9	32859911
AllCCS	[M+Na-2H]-	232.5	32859911
AllCCS	[M+HCOO]-	236.6	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.	6.57 minutes	32390414
Predicted by Siyang on May 30, 2022	45.7251 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.82 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5873.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1359.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	513.0 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	814.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	754.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2006.4 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	1464.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3914.3 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1275.9 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	2566.1 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1676.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	962.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	689.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1294.2 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	11.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Mutatochrome	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	5263.4	Standard polar	33892256
Mutatochrome	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4422.4	Standard non polar	33892256
Mutatochrome	C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C1OC2(C)CCCC(C)(C)C2=C1	4251.2	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Mutatochrome GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1300190000-a98332222bc59e6f0a9e	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 10V, Positive-QTOF	splash10-0udi-0643490000-e38a474df97acc1cf142	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 20V, Positive-QTOF	splash10-02aa-0769400000-5d2932946a1faa78565a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 40V, Positive-QTOF	splash10-00m0-3669520000-d89bd8a029429d45b069	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 10V, Negative-QTOF	splash10-0udi-0000090000-00749b20a1549f34d319	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 20V, Negative-QTOF	splash10-0udi-0301090000-da954b4f726735db5639	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 40V, Negative-QTOF	splash10-000i-0814490000-feabc8fc927bfde747c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 10V, Negative-QTOF	splash10-0udi-0000090000-d77d82eb886b10a8afe1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 20V, Negative-QTOF	splash10-0udi-0123290000-215800010cea02462669	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 40V, Negative-QTOF	splash10-0fca-0269110000-f49075d2eb322a004337	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 10V, Positive-QTOF	splash10-0uxr-0393680000-a7bff93e7749f50b11dc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 20V, Positive-QTOF	splash10-00ri-2797540000-f423879f8ef898ee7da7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Mutatochrome 40V, Positive-QTOF	splash10-001j-0956000000-efcf13dffcf02f4c77e5	2021-09-23	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

Mutatochrome

METLIN ID

Not Available

PubChem Compound

5281246

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 ]
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Showing metabocard for Mutatochrome (HMDB0036869)

MOL for HMDB0036869 (Mutatochrome)

3D MOL for HMDB0036869 (Mutatochrome)

3D SDF for HMDB0036869 (Mutatochrome)

3D-SDF for HMDB0036869 (Mutatochrome)

PDB for HMDB0036869 (Mutatochrome)

3D PDB for HMDB0036869 (Mutatochrome)

SMILES for HMDB0036869 (Mutatochrome)

INCHI for HMDB0036869 (Mutatochrome)

Structure for HMDB0036869 (Mutatochrome)

3D Structure for HMDB0036869 (Mutatochrome)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra