NP-MRD: Showing NP-Card for (13z)-astaxanthin (NP0261039)

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Record Information

Version

2.0

Created at

2022-09-08 03:23:02 UTC

Updated at

2022-09-08 03:23:02 UTC

NP-MRD ID

NP0261039

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(13z)-astaxanthin

Description

13-Cis-Astaxanthin 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. (13z)-astaxanthin is found in Salmo salar. (13z)-astaxanthin was first documented in 2005 (PMID: 16302786). Based on a literature review a significant number of articles have been published on 13-cis-Astaxanthin (PMID: 32506706) (PMID: 30318616) (PMID: 18838798) (PMID: 18486137) (PMID: 15969489).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082205232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309082205232D          

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  -10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039  -15.2625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328  -15.2625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -16.4328  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9718  -13.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.5845  -13.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3895   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3289   -5.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -7.4250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 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
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  3 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
 40 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
  2 43  1  0  0  0  0
 43 44  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0261039

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16+,29-19+,30-20+/t35-,36-/m0/s1

> <INCHI_KEY>
MQZIGYBFDRPAKN-SODZLZBXSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.852

> <EXACT_MASS>
596.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
73.53560431896754

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_LOGP>
8.047382536

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.673757889095246

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.071697897767283

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
195.9826000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0     -17.338 -14.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.004 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672 -12.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005 -11.550   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.005 -10.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.339 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -22.673 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -24.006 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -25.340 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -25.340 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.674 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -30.675 -19.250   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -30.675 -20.790   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -32.008 -21.560   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -33.342 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -32.008 -23.100   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -30.675 -23.870   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.675 -25.410   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -29.341 -26.180   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -28.007 -25.410   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -29.341 -27.720   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -28.007 -28.490   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -30.675 -28.490   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -30.675 -30.030   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -32.008 -27.720   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -32.008 -26.180   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -33.547 -26.126   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -32.824 -24.874   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.660 -10.370   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.681 -10.370   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -14.670 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   43                                                  
CONECT    3    2    4   37                                                  
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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   26   35   36                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37    3   38   39   40                                             
CONECT   38   37                                                            
CONECT   39   37                                                            
CONECT   40   37   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    2   44                                                  
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₄

Average Mass

596.8520 Da

Monoisotopic Mass

596.38656 Da

IUPAC Name

(6S)-6-hydroxy-3-[(1E,3E,5E,7Z,9E,11E,13E,15E,17E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C1=C(C)C(=O)[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15-,28-16+,29-19+,30-20+/t35-,36-/m0/s1

InChI Key

MQZIGYBFDRPAKN-SODZLZBXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Salmo salar	LOTUS Database	35616633

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
Cyclohexenone
Cyclic ketone
Secondary alcohol
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.05	ChemAxon
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.98 m³·mol⁻¹	ChemAxon
Polarizability	73.54 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

52084443

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91827159

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Du X, Wang C, Wu L, Li Z, Sadiq FA, Jiang Z, Chen F, Ni H, Li Q: Two-dimensional liquid chromatography analysis of all-trans-, 9-cis-, and 13-cis-astaxanthin in raw extracts from Phaffia rhodozyma. J Sep Sci. 2020 Aug;43(16):3206-3215. doi: 10.1002/jssc.202000257. Epub 2020 Jul 8. [PubMed:32506706 ]
Qiao X, Yang L, Gao Q, Yang S, Li Z, Xu J, Xue C: Oxidation evaluation of free astaxanthin and astaxanthin esters in Pacific white shrimp during iced storage and frozen storage. J Sci Food Agric. 2019 Mar 30;99(5):2226-2235. doi: 10.1002/jsfa.9417. Epub 2018 Dec 4. [PubMed:30318616 ]
Hayakawa T, Kulkarni A, Terada Y, Maoka T, Etoh H: Reaction of astaxanthin with peroxynitrite. Biosci Biotechnol Biochem. 2008 Oct;72(10):2716-22. doi: 10.1271/bbb.80358. Epub 2008 Oct 7. [PubMed:18838798 ]
Wang C, Armstrong DW, Chang CD: Rapid baseline separation of enantiomers and a mesoform of all-trans-astaxanthin, 13-cis-astaxanthin, adonirubin, and adonixanthin in standards and commercial supplements. J Chromatogr A. 2008 Jun 20;1194(2):172-7. doi: 10.1016/j.chroma.2008.04.063. Epub 2008 May 1. [PubMed:18486137 ]
Zhao L, Chen F, Zhao G, Wang Z, Liao X, Hu X: Isomerization of trans-astaxanthin induced by copper(II) ion in ethanol. J Agric Food Chem. 2005 Nov 30;53(24):9620-3. doi: 10.1021/jf0517750. [PubMed:16302786 ]
Lin WC, Chien JT, Chen BH: Determination of carotenoids in spear shrimp shells (Parapenaeopsis hardwickii) by liquid chromatography. J Agric Food Chem. 2005 Jun 29;53(13):5144-9. doi: 10.1021/jf050664y. [PubMed:15969489 ]
LOTUS database [Link]

Showing NP-Card for (13z)-astaxanthin (NP0261039)

MOL for NP0261039 ((13z)-astaxanthin)

3D MOL for NP0261039 ((13z)-astaxanthin)

3D SDF for NP0261039 ((13z)-astaxanthin)

3D-SDF for NP0261039 ((13z)-astaxanthin)

PDB for NP0261039 ((13z)-astaxanthin)

3D PDB for NP0261039 ((13z)-astaxanthin)

SMILES for NP0261039 ((13z)-astaxanthin)

INCHI for NP0261039 ((13z)-astaxanthin)

Structure for NP0261039 ((13z)-astaxanthin)

3D Structure for NP0261039 ((13z)-astaxanthin)