NP-MRD: Showing NP-Card for Xanthophyll (NP0045025)

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Record Information

Version

2.0

Created at

2022-03-10 18:52:56 UTC

Updated at

2022-03-10 22:22:52 UTC

NP-MRD ID

NP0045025

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Xanthophyll

Description

Xanthophyll is an organic compound, also known as Lutein (LOO-teen) is a oxygenated carotenoid found in vegetables and fruits. Xanthophylls (originally phylloxanthins) are yellow pigments that occur widely in nature and form one of two major divisions of the carotenoid group; the other division is formed by the carotenes. The name is from Greek xanthos, and phyllon, due to their formation of the yellow band seen in early chromatography of leaf pigments. Xanthophylls along with Carotene are known as pigments in the cannabis plant. (PMID: 6991645 )

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303202019002D          

 59 60  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 34 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  1
 40 42  1  0
  7 10  1  0
 40 33  1  0
 22 71  1  0
 21 70  1  0
 20 69  1  0
 19 66  1  0
 19 67  1  0
 19 68  1  0
 17 65  1  0
 16 64  1  0
 15 63  1  0
 14 60  1  0
 14 61  1  0
 14 62  1  0
 12 59  1  0
 11 58  1  0
 10 57  1  6
  1 43  1  0
  1 44  1  0
  1 45  1  0
  3 46  1  0
  4 47  1  6
  5 48  1  0
  6 49  1  0
  6 50  1  0
  8 51  1  0
  8 52  1  0
  8 53  1  0
  9 54  1  0
  9 55  1  0
  9 56  1  0
 23 72  1  0
 25 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 27 77  1  0
 28 78  1  0
 30 79  1  0
 30 80  1  0
 30 81  1  0
 31 82  1  0
 32 83  1  0
 35 84  1  0
 35 85  1  0
 35 86  1  0
 36 87  1  0
 36 88  1  0
 37 89  1  1
 38 90  1  0
 39 91  1  0
 39 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 42 96  1  0
 42 97  1  0
 42 98  1  0
M  END


  Mrv1652303202019002D          

 59 60  0  0  1  0            999 V2000
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1901   -9.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204   -8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8164    3.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2861    2.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -2.4750    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
   14.2894    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -0.4125    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
   14.2894    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    2.4750    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
   13.5749    4.5375    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
   15.0039    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    1.2375    0.0000 C   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
   13.5749    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2894    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2894    3.3000    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
   15.0039    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -2.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1876   -7.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8189    1.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33  5  1  0  0  0  0
 33 25  2  0  0  0  0
 34  6  1  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
 35 27  1  0  0  0  0
 36 26  1  0  0  0  0
 36 28  1  0  0  0  0
 37 23  1  6  0  0  0
 37 33  1  0  0  0  0
 38 24  1  0  0  0  0
 38 34  2  0  0  0  0
 39  7  1  0  0  0  0
 39  8  1  0  0  0  0
 39 27  1  0  0  0  0
 39 37  1  0  0  0  0
 40  9  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 38  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  1  0  0  0
 43 11  1  0  0  0  0
 44 12  1  0  0  0  0
 45 13  1  0  0  0  0
 46 14  1  0  0  0  0
 47 15  1  0  0  0  0
 48 16  1  0  0  0  0
 49 17  1  0  0  0  0
 50 18  1  0  0  0  0
 51 19  1  0  0  0  0
 52 20  1  0  0  0  0
 53 21  1  0  0  0  0
 54 22  1  0  0  0  0
 55 23  1  0  0  0  0
 56 24  1  0  0  0  0
 35 57  1  1  0  0  0
 36 58  1  6  0  0  0
 37 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0045025

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]1([H])C(C)=C[C@]([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m0/s1

> <INCHI_KEY>
KBPHJBAIARWVSC-WTAPCXIZSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.8714

> <EXACT_MASS>
568.428031036

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
72.98172865231903

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
8.29

> <JCHEM_LOGP>
8.550209330666668

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9139435291721482

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.06340000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lutein F

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.674  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.341   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.006   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.155 -17.207   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      18.145 -15.493   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      29.524   7.197   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      28.534   5.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.005 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.674   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.340  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      26.674   1.540   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      26.674   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.340   8.470   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      28.007   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      21.339  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      28.007   2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      25.340   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.674   9.240   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674   6.160   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      28.007   6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.005 -20.790   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      26.674  10.780   0.000  0.00  0.00           O+0
HETATM   43  H   UNK     0      21.339  -4.620   0.000  0.00  0.00           H+0
HETATM   44  H   UNK     0      25.340  -5.390   0.000  0.00  0.00           H+0
HETATM   45  H   UNK     0      18.672  -9.240   0.000  0.00  0.00           H+0
HETATM   46  H   UNK     0      28.007  -0.770   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      24.006  -7.700   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      22.673  -2.310   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      22.673 -10.010   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      24.006   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      21.339 -12.320   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      25.340   2.310   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      17.150 -13.621   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      29.529   3.611   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      21.339 -13.860   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      25.340   3.850   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      18.672 -20.020   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      28.007  10.010   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      21.339 -15.400   0.000  0.00  0.00           H+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   39                                                            
CONECT    8   39                                                            
CONECT    9   40                                                            
CONECT   10   40                                                            
CONECT   11   12   15   43                                                  
CONECT   12   11   16   44                                                  
CONECT   13   17   19   45                                                  
CONECT   14   18   20   46                                                  
CONECT   15   11   29   47                                                  
CONECT   16   12   30   48                                                  
CONECT   17   13   29   49                                                  
CONECT   18   14   30   50                                                  
CONECT   19   13   31   51                                                  
CONECT   20   14   32   52                                                  
CONECT   21   23   31   53                                                  
CONECT   22   24   32   54                                                  
CONECT   23   21   37   55                                                  
CONECT   24   22   38   56                                                  
CONECT   25   33   35                                                       
CONECT   26   34   36                                                       
CONECT   27   35   39                                                       
CONECT   28   36   40                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33    5   25   37                                                  
CONECT   34    6   26   38                                                  
CONECT   35   25   27   41   57                                             
CONECT   36   26   28   42   58                                             
CONECT   37   23   33   39   59                                             
CONECT   38   24   34   40                                                  
CONECT   39    7    8   27   37                                             
CONECT   40    9   10   28   38                                             
CONECT   41   35                                                            
CONECT   42   36                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   17                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   20                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Value	Source
(3R,3'r,6'r,9'-cis)-b,epsilon-Carotene-3,3'-diol	Generator
(3R,3'r,6'r,9'-cis)-Β,epsilon-carotene-3,3'-diol	Generator
Lutein	MeSH
Lutein g	MeSH
Lutein, gamma	MeSH
gamma Lutein	MeSH

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8714 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

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

Traditional Name

lutein F

CAS Registry Number

127-40-2

SMILES

[H]/C(=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])\C(\[H])=C(/C)\C(\[H])=C(/[H])[C@]1([H])C(C)=C[C@]([H])(O)CC1(C)C)/C(/[H])=C(\C)/C(/[H])=C(\[H])/C(/[H])=C(\C)/C(/[H])=C(\[H])C1=C(C)C[C@@]([H])(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-25,35-37,41-42H,26-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t35-,36+,37+/m0/s1

InChI Key

KBPHJBAIARWVSC-WTAPCXIZSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Actinidia chinensis	Plant	KNApSAcK
Actinidia deliciosa	Plant	KNApSAcK
Actinidia macrosperma	Plant	KNApSAcK
African marigold	Plant	KNApSAcK
Amentotaxus yunnanensis	Plant	KNApSAcK
Ananas comosus	Plant	KNApSAcK
Arabidopsis thaliana	Plant	KNApSAcK
Asparagus officinalis	Plant	KNApSAcK
Bangia fuscopurpurea	-	KNApSAcK
Begonia nantoensis	Plant	KNApSAcK
Bonnemaisonia hamifera	-	KNApSAcK
Branchiostegus japonicus	LOTUS Database	35616633
Brassica oleracea var. gongylodes	Plant	KNApSAcK
Brassica rapa ssp. chinensis	Plant	KNApSAcK
Brassica spp.	Plant	KNApSAcK
Caltha palustris	Plant	KNApSAcK
Cannabis sativa	NULL	Not Available
Capsicum annuum L.	Plant	KNApSAcK
Carassius auratus	Animalia	KNApSAcK
Carica papaya L.	Plant	KNApSAcK
Ceramium rubrum	Plant	KNApSAcK
Citrus limon	Plant	KNApSAcK
Citrus limonia	Plant	KNApSAcK
Citrus reticulata	Plant	KNApSAcK
Citrus spp.	Plant	KNApSAcK
Coffea arabica L.	Plant	KNApSAcK
Coffea canephora	Plant	KNApSAcK
Colchicum luteum Baker.	Plant	KNApSAcK
Corbicula japonica	Plant	KNApSAcK
Corbicula sandai	Plant	KNApSAcK
Corydoras melanistius	Animalia	KNApSAcK
Coryphaena hippurus	Animalia	KNApSAcK
Cucumis sativus L.	Plant	KNApSAcK
Cuscuta australis	Plant	KNApSAcK
Cuscuta japonica	Plant	KNApSAcK
Cyprinus carpio	Plant	KNApSAcK
Daucus carota	Plant	KNApSAcK
Dendranthema grandiflorum (Ramat.) Kitamura	Plant	KNApSAcK
Dioscorea bulbifera	Plant	KNApSAcK
Diospyros kaki	LOTUS Database	35616633
Dorstenia poinsettifolia	Plant	KNApSAcK
Duranta repens	Plant	KNApSAcK
Gallus gallus	-	KNApSAcK
Gigartina stellata	-	KNApSAcK
Glycine max	Plant	KNApSAcK
Helianthus annuus L.	Plant	KNApSAcK
Helianthus heterophyllus	Plant	KNApSAcK
Helicteres isora	Plant	KNApSAcK
Ictalurus punctatus	Animalia	KNApSAcK
Isatis tinctoria	Plant	KNApSAcK
Malapterurus electricus	Animalia	KNApSAcK
Mangifera indica	Plant	KNApSAcK
Momordica charantia	Plant	KNApSAcK
Moringa oleifera	Plant	KNApSAcK
Nemalion helminthoides	-	KNApSAcK
Oryza sativa	Plant	KNApSAcK
Paeonia officinalis	Plant	KNApSAcK
Pandanus tectorius	Plant	KNApSAcK
Pelteobagrus nudiceps	Animalia	KNApSAcK
Penaeus orientalis	Animalia	KNApSAcK
Phodymenia palmata	-	KNApSAcK
Polysiphonia brodiaei	--	KNApSAcK
Polysiphonia urceolata	--	KNApSAcK
Porphyra tenera	--	KNApSAcK
Potamogeton perfoliatus	Plant	KNApSAcK
Potamon dehaari	-	KNApSAcK
Prunus spp.	Plant	KNApSAcK
Pseudobagrus aurantiacus	Animalia	KNApSAcK
Psidium guajava	Plant	KNApSAcK
Raphanus sativus	Plant	KNApSAcK
Rhinogobius brunneus	LOTUS Database	35616633
Rosa foetida	Plant	KNApSAcK
Rosa gallica	Plant	KNApSAcK
Rosa odorata var. pseudindica	Plant	KNApSAcK
Silurus asotus	Animalia	KNApSAcK
Silurus biwaensis	Animalia	KNApSAcK
Silurus microdorsalis	Animalia	KNApSAcK
Solanum tuberosum	Plant	KNApSAcK
Staria italia	-	KNApSAcK
Stenochlaena palustris	Plant	KNApSAcK
Taraxacum officinale	Plant	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Vaccinium macrocarpon	Plant	KNApSAcK
Zingiber officinale	Plant	KNApSAcK

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

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070029 )

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	8.29	ALOGPS
logP	8.55	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.06 m³·mol⁻¹	ChemAxon
Polarizability	72.98 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

FDB023085

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061195

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Xanthophyll (NP0045025)

MOL for NP0045025 (Xanthophyll)

3D MOL for NP0045025 (Xanthophyll)

3D SDF for NP0045025 (Xanthophyll)

3D-SDF for NP0045025 (Xanthophyll)

PDB for NP0045025 (Xanthophyll)

3D PDB for NP0045025 (Xanthophyll)

SMILES for NP0045025 (Xanthophyll)

INCHI for NP0045025 (Xanthophyll)

Structure for NP0045025 (Xanthophyll)

3D Structure for NP0045025 (Xanthophyll)