Showing metabocard for Canthaxanthin (MMDBc0012611)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 04:06:51 UTC
Update Date2024-09-27 18:54:57 UTC
Metabolite IDMMDBc0012611
Metabolite Identification
Common NameCanthaxanthin
DescriptionCanthaxanthin, also known as Cantaxanthin, Cantaxanthine, or Canthaxanthine is a keto-carotenoid, a pigment widely distributed in nature. Carotenoids belong to a larger class of phytochemicals known as terpenoids. Canthaxanin is also classified as a xanthophyll. Xanthophylls are yellow pigments and form one of two major divisions of the carotenoid group; the other division is formed by the carotenes. Both are carotenoids. Xanthophylls and carotenes are similar in structure, but xanthophylls contain oxygen atoms while carotenes are purely hydrocarbons, which do not contain oxygen. Their content of oxygen causes xanthophylls to be more polar (in molecular structure) than carotenes and causes their separation from carotenes in many types of chromatography. (Carotenes are usually more orange in color than xanthophylls. Canthaxanthin is naturally found in bacteria, algae and some fungi. Canthaxanthin is associated with E number E161g and is approved for use as a food coloring agent in different countries, including the United States and the EU. Canthaxanthin is used as poultry feed additive to yield red color in skin and yolks. The European Union permits the use of canthaxanthin in feedstuff at a maximum content of 25 mg/kg of final feedstuff while the United States allows the use of this pigment in broiler chicken and salmonid fish feeds. Canthoxanthin was first isolated in edible chanterelle mushroom (Cantharellus cinnabarinus), from which it derived its name. It has also been found in green algae, bacteria, archea (a halophilic archaeon called Haloferax alexandrines), fungi and bioaccumulates in tissues and egg yolk from wild birds and at low levels in crustaceans and fish such as carp, golden grey mullet, and seabream. Canthaxanthin is not found in wild Atlantic Salmon, but is a minor carotenoid in Pacific Salmon. Canthaxanthin is used in farm-raised trout to give a red/orange color to their flesh similar to wild trout. Canthaxanthin has been used as a food additive for egg yolk, in cosmetics and as a pigmenting agent for human skin applications. It has also been used as a feed additive in fish and crustacean farms. Canthaxanthin is a potent lipid-soluble antioxidant (PMID: 2505240 ). Canthaxanthin increases resistance to lipid peroxidation primarily by enhancing membrane alpha-tocopherol levels and secondarily by providing weak direct antioxidant activity. Canthaxanthin biosynthesis in bacteria and algae proceeds from beta-carotene via the action of an enzyme known as a beta-carotene ketolase, that is able to add a carbonyl group to carbon 4 and 4' of the beta carotene molecule.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fdb2bb16b98>

Canthaxanthin
  Mrv1652305201900032D          

 42 43  0  0  0  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
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3D MOL for #<Metabolite:0x00007fdb2bb16b98>

HMDB0003154
     RDKit          3D
Canthaxanthin
 94 95  0  0  0  0  0  0  0  0999 V2000
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M  END
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3D SDF for #<Metabolite:0x00007fdb2bb16b98>

Canthaxanthin
  Mrv1652305201900032D          

 42 43  0  0  0  0            999 V2000
    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706  -11.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1044  -11.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298  -11.0409    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  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  2 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0012611

> <DATABASE_NAME>
MIME

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C

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

> <INCHI_KEY>
FDSDTBUPSURDBL-DKLMTRRASA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.854

> <EXACT_MASS>
564.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
72.15685238575475

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <ALOGPS_LOGP>
8.71

> <JCHEM_LOGP>
9.789514377333333

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.58928982426813

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450363810038525

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
192.9982

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.61e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
canthaxanthin

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb2bb16b98>

HMDB0003154
     RDKit          3D
Canthaxanthin
 94 95  0  0  0  0  0  0  0  0999 V2000
  -10.9393    3.5142   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9772    2.8692    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9391    2.1220    0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7825    1.9608   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7651    1.2117   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5382    0.9569   -0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1858    1.5182   -2.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    0.0099   -0.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.3704   -0.8089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8685   -1.3996   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2081    0.0168    2.9952 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2514    1.4106    2.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 69  1  0
 24 70  1  0
 25 71  1  0
 28 72  1  0
 28 73  1  0
 28 74  1  0
 31 75  1  0
 31 76  1  0
 32 77  1  0
 32 78  1  0
 34 79  1  0
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 35 84  1  0
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
M  END
Download

PDB for #<Metabolite:0x00007fdb2bb16b98>

HEADER    PROTEIN                                 20-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Canthaxanthin                                     
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-19         0                                  
HETATM    1  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -21.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.667 -26.180   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.058 -21.740   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.612 -21.740   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.669 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -20.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.671 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      20.005 -14.630   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.728 -20.610   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.282 -20.610   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   20                                                  
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   17                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   10   18   19                                             
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20    2   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   40                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   33   41   42                                             
CONECT   41   40                                                            
CONECT   42   40                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END
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3D PDB for #<Metabolite:0x00007fdb2bb16b98>

COMPND    HMDB0003154
HETATM    1  C1  UNL     1     -10.939   3.514  -1.231  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.977   2.869   0.105  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.939   2.122   0.517  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.783   1.961  -0.351  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.765   1.212  -0.059  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.538   0.957  -0.791  1.00  0.00           C  
HETATM    7  C7  UNL     1      -6.186   1.518  -2.069  1.00  0.00           C  
HETATM    8  C8  UNL     1      -5.732   0.010  -0.270  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.455  -0.370  -0.809  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.869  -1.400  -0.327  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.562  -1.829  -0.711  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.759  -0.651  -1.348  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.829  -2.941  -0.524  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.525  -2.828  -1.073  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.475  -3.804  -1.155  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.632  -3.416  -1.639  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.866  -3.411  -2.071  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.822  -5.256  -1.800  1.00  0.00           C  
HETATM   19  C19 UNL     1       4.094  -3.439  -2.538  1.00  0.00           C  
HETATM   20  C20 UNL     1       4.851  -2.595  -1.546  1.00  0.00           C  
HETATM   21  C21 UNL     1       6.211  -2.343  -1.704  1.00  0.00           C  
HETATM   22  C22 UNL     1       6.869  -1.667  -0.717  1.00  0.00           C  
HETATM   23  C23 UNL     1       5.887  -1.343   0.447  1.00  0.00           C  
HETATM   24  C24 UNL     1       8.077  -0.921  -0.769  1.00  0.00           C  
HETATM   25  C25 UNL     1       8.582  -0.501   0.304  1.00  0.00           C  
HETATM   26  C26 UNL     1       9.763   0.331   0.608  1.00  0.00           C  
HETATM   27  C27 UNL     1      10.058   0.581   1.900  1.00  0.00           C  
HETATM   28  C28 UNL     1       9.208   0.017   2.995  1.00  0.00           C  
HETATM   29  C29 UNL     1      11.251   1.411   2.126  1.00  0.00           C  
HETATM   30  O1  UNL     1      11.035   2.108   3.293  1.00  0.00           O  
HETATM   31  C30 UNL     1      12.349   1.458   1.309  1.00  0.00           C  
HETATM   32  C31 UNL     1      11.795   1.675  -0.124  1.00  0.00           C  
HETATM   33  C32 UNL     1      10.576   0.894  -0.473  1.00  0.00           C  
HETATM   34  C33 UNL     1       9.671   1.924  -1.246  1.00  0.00           C  
HETATM   35  C34 UNL     1      10.958  -0.088  -1.549  1.00  0.00           C  
HETATM   36  C35 UNL     1     -10.185   1.559   1.871  1.00  0.00           C  
HETATM   37  C36 UNL     1      -9.212   0.659   2.520  1.00  0.00           C  
HETATM   38  C37 UNL     1     -11.444   0.639   1.773  1.00  0.00           C  
HETATM   39  C38 UNL     1     -10.524   2.756   2.759  1.00  0.00           C  
HETATM   40  C39 UNL     1     -12.003   3.020   2.426  1.00  0.00           C  
HETATM   41  C40 UNL     1     -12.145   3.097   0.957  1.00  0.00           C  
HETATM   42  O2  UNL     1     -13.269   3.356   0.446  1.00  0.00           O  
HETATM   43  H1  UNL     1     -11.830   4.129  -1.374  1.00  0.00           H  
HETATM   44  H2  UNL     1     -10.902   2.607  -1.980  1.00  0.00           H  
HETATM   45  H3  UNL     1      -9.993   4.094  -1.336  1.00  0.00           H  
HETATM   46  H4  UNL     1      -8.717   2.486  -1.309  1.00  0.00           H  
HETATM   47  H5  UNL     1      -7.767   0.806   0.993  1.00  0.00           H  
HETATM   48  H6  UNL     1      -6.413   0.601  -2.780  1.00  0.00           H  
HETATM   49  H7  UNL     1      -5.131   1.845  -2.184  1.00  0.00           H  
HETATM   50  H8  UNL     1      -6.821   2.344  -2.477  1.00  0.00           H  
HETATM   51  H9  UNL     1      -6.107  -0.507   0.611  1.00  0.00           H  
HETATM   52  H10 UNL     1      -3.971   0.179  -1.647  1.00  0.00           H  
HETATM   53  H11 UNL     1      -4.378  -2.042   0.441  1.00  0.00           H  
HETATM   54  H12 UNL     1      -0.852  -0.502  -0.702  1.00  0.00           H  
HETATM   55  H13 UNL     1      -1.595  -0.939  -2.372  1.00  0.00           H  
HETATM   56  H14 UNL     1      -2.312   0.300  -1.192  1.00  0.00           H  
HETATM   57  H15 UNL     1      -2.326  -3.727   0.001  1.00  0.00           H  
HETATM   58  H16 UNL     1      -0.146  -1.895  -1.507  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.080  -4.746  -0.789  1.00  0.00           H  
HETATM   60  H18 UNL     1       1.626  -2.095  -1.644  1.00  0.00           H  
HETATM   61  H19 UNL     1       1.805  -5.391  -2.103  1.00  0.00           H  
HETATM   62  H20 UNL     1       3.134  -5.145  -0.807  1.00  0.00           H  
HETATM   63  H21 UNL     1       3.510  -5.400  -2.620  1.00  0.00           H  
HETATM   64  H22 UNL     1       4.798  -3.660  -3.263  1.00  0.00           H  
HETATM   65  H23 UNL     1       4.145  -2.278  -0.825  1.00  0.00           H  
HETATM   66  H24 UNL     1       6.831  -2.646  -2.512  1.00  0.00           H  
HETATM   67  H25 UNL     1       6.328  -0.663   1.154  1.00  0.00           H  
HETATM   68  H26 UNL     1       5.609  -2.293   0.920  1.00  0.00           H  
HETATM   69  H27 UNL     1       4.993  -0.839  -0.046  1.00  0.00           H  
HETATM   70  H28 UNL     1       8.551  -0.743  -1.721  1.00  0.00           H  
HETATM   71  H29 UNL     1       8.045  -0.826   1.221  1.00  0.00           H  
HETATM   72  H30 UNL     1       9.046  -1.084   2.723  1.00  0.00           H  
HETATM   73  H31 UNL     1       9.789  -0.026   3.958  1.00  0.00           H  
HETATM   74  H32 UNL     1       8.285   0.542   3.179  1.00  0.00           H  
HETATM   75  H33 UNL     1      13.171   2.157   1.467  1.00  0.00           H  
HETATM   76  H34 UNL     1      12.776   0.376   1.205  1.00  0.00           H  
HETATM   77  H35 UNL     1      11.552   2.753  -0.129  1.00  0.00           H  
HETATM   78  H36 UNL     1      12.666   1.503  -0.791  1.00  0.00           H  
HETATM   79  H37 UNL     1      10.329   2.712  -1.650  1.00  0.00           H  
HETATM   80  H38 UNL     1       9.220   1.444  -2.082  1.00  0.00           H  
HETATM   81  H39 UNL     1       9.020   2.437  -0.501  1.00  0.00           H  
HETATM   82  H40 UNL     1      10.760  -1.134  -1.313  1.00  0.00           H  
HETATM   83  H41 UNL     1      12.085  -0.076  -1.685  1.00  0.00           H  
HETATM   84  H42 UNL     1      10.535   0.168  -2.533  1.00  0.00           H  
HETATM   85  H43 UNL     1      -8.413   1.010   3.147  1.00  0.00           H  
HETATM   86  H44 UNL     1      -9.069  -0.267   1.894  1.00  0.00           H  
HETATM   87  H45 UNL     1      -9.899   0.114   3.358  1.00  0.00           H  
HETATM   88  H46 UNL     1     -11.124  -0.314   1.285  1.00  0.00           H  
HETATM   89  H47 UNL     1     -11.622   0.281   2.887  1.00  0.00           H  
HETATM   90  H48 UNL     1     -12.333   1.040   1.421  1.00  0.00           H  
HETATM   91  H49 UNL     1      -9.984   3.623   2.360  1.00  0.00           H  
HETATM   92  H50 UNL     1     -10.461   2.553   3.842  1.00  0.00           H  
HETATM   93  H51 UNL     1     -12.649   2.279   2.939  1.00  0.00           H  
HETATM   94  H52 UNL     1     -12.264   4.008   2.868  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    3   41
CONECT    3    4   36
CONECT    4    5    5   46
CONECT    5    6   47
CONECT    6    7    8    8
CONECT    7   48   49   50
CONECT    8    9   51
CONECT    9   10   10   52
CONECT   10   11   53
CONECT   11   12   13   13
CONECT   12   54   55   56
CONECT   13   14   57
CONECT   14   15   15   58
CONECT   15   16   59
CONECT   16   17   17   60
CONECT   17   18   19
CONECT   18   61   62   63
CONECT   19   20   20   64
CONECT   20   21   65
CONECT   21   22   22   66
CONECT   22   23   24
CONECT   23   67   68   69
CONECT   24   25   25   70
CONECT   25   26   71
CONECT   26   27   27   33
CONECT   27   28   29
CONECT   28   72   73   74
CONECT   29   30   30   31
CONECT   31   32   75   76
CONECT   32   33   77   78
CONECT   33   34   35
CONECT   34   79   80   81
CONECT   35   82   83   84
CONECT   36   37   38   39
CONECT   37   85   86   87
CONECT   38   88   89   90
CONECT   39   40   91   92
CONECT   40   41   93   94
CONECT   41   42   42
END
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SMILES for #<Metabolite:0x00007fdb2bb16b98>

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
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INCHI for #<Metabolite:0x00007fdb2bb16b98>

InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
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Synonyms
ValueSource
4,4'-Dioxo-beta-caroteneChEBI
all-trans-beta-Carotene-4,4'-dioneChEBI
Carophyll redChEBI
e 161gChEBI
FOOD Orange 8ChEBI
OrobronzeChEBI
4,4'-Dioxo-b-caroteneGenerator
4,4'-Dioxo-β-caroteneGenerator
all-trans-b-Carotene-4,4'-dioneGenerator
all-trans-Β-carotene-4,4'-dioneGenerator
4,4'-Diketo-b-caroteneHMDB
4,4'-Diketo-beta-caroteneHMDB
all-trans,beta-Carotene-4,4'-dioneHMDB
beta,beta-Carotene-4,4'-dioneHMDB
CantaxanthinHMDB
CantaxanthineHMDB
CanthaxanthineHMDB
L-Orange 7HMDB
Roxanthin red 10HMDB
Molecular FormulaC40H52O2
Average Mass564.854
Monoisotopic Mass564.396730914
IUPAC Name2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
Traditional Namecanthaxanthin
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)CCC1(C)C
InChI Identifier
InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChI KeyFDSDTBUPSURDBL-DKLMTRRASA-N