NP-MRD: Showing NP-Card for Phoenicoxanthin (NP0021701)

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Record Information

Version

2.0

Created at

2021-01-06 06:58:47 UTC

Updated at

2021-07-15 17:37:02 UTC

NP-MRD ID

NP0021701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phoenicoxanthin

Provided By

NPAtlas

Description

Phoenicoxanthin/ adonirubin/ 3-hydroxycanthaxanthin is also known as adonirubin. Phoenicoxanthin is found in Adonis annua , Agrobacterium aurantiacum, Alcaligenes PC1, Cladonia digitata, Ctenopharyngodon idella, Euglena sanguinea, Metasequoia glyptostroboides, Micrococcus, Oriolus cruentus, Paraeuchaeta russelli, Paralithodes brevipes, Phaffia rhodozyma, Phoenicoparrus andinus, Rhizobium lupini, Sticta canariensis and Tovellia sanguinea. Phoenicoxanthin was first documented in 1968 (PMID: 5663569). Based on a literature review very few articles have been published on Phoenicoxanthin/ adonirubin/ 3-hydroxycanthaxanthin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

 95 96  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042108013D          

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 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 39 89  1  0  0  0  0
 39 90  1  0  0  0  0
 39 91  1  0  0  0  0
 40 92  1  0  0  0  0
 40 93  1  0  0  0  0
 41 94  1  0  0  0  0
 41 95  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021701

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C(=C(\C([H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C2=C(C(=O)C([H])([H])C([H])([H])C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1

> <INCHI_KEY>
OOUTWVMJGMVRQF-NWYYEFBESA-N

> <FORMULA>
C40H52O3

> <MOLECULAR_WEIGHT>
580.853

> <EXACT_MASS>
580.391645534

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
75.22152198546073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S)-6-hydroxy-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>
8.15

> <JCHEM_LOGP>
8.918448456666667

> <ALOGPS_LOGS>
-6.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.890319949316172

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.3727277615472

> <JCHEM_PKA_STRONGEST_BASIC>
-3.510568819413165

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
194.4904000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
adonirubin

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 96  0  0  0  0  0  0  0  0999 V2000
  -12.6567   -2.9253    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7766   -1.7619    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7112   -1.0869   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4277   -1.5611    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2498   -1.0691   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0238   -1.6315    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281   -2.8021    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -1.0859    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.5445    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0516   -0.7413    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7225   -0.5142    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.2290   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.2918   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.0633    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.7619   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4168    0.4900    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    1.2024   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    2.1967   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    0.9243    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    1.5660   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8486    1.5244   -0.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966   -0.2655    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8318    2.8386   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    1.6829   -2.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2856    2.9216   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9060    0.1845    0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326    2.2961   -1.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0373    2.5257   -2.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8212    3.8227   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3868    3.7271   -2.0720 H   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
  4  5  2  0
  5  6  1  0
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  6  8  2  0
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  9 10  2  0
 10 11  1  0
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 31 32  1  0
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 33 34  1  0
 34 35  1  1
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  3 37  1  0
 37 38  1  1
 37 39  1  0
 37 40  1  0
 40 41  1  0
 41 42  1  0
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 34 26  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
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  7 49  1  0
  7 50  1  0
  7 51  1  0
  8 52  1  0
  9 53  1  0
 10 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
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 15 60  1  0
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 20 66  1  0
 21 67  1  0
 23 68  1  0
 23 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 28 73  1  0
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 28 75  1  0
 31 76  1  6
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 35 80  1  0
 35 81  1  0
 35 82  1  0
 36 83  1  0
 36 84  1  0
 36 85  1  0
 38 86  1  0
 38 87  1  0
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 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 40 93  1  0
 41 94  1  0
 41 95  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0     -12.657  -2.925   0.957  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.777  -1.762   0.042  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.711  -1.087  -0.385  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.428  -1.561   0.107  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.250  -1.069  -0.169  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.024  -1.632   0.390  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.128  -2.802   1.274  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.868  -1.086   0.077  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.579  -1.545   0.568  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.455  -0.971   0.228  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.118  -1.390   0.698  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.935  -2.535   1.618  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.052  -0.741   0.288  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.681  -1.022   0.655  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.325  -0.305   0.169  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.722  -0.514   0.487  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.671   0.229  -0.050  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.275   1.292  -1.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.065   0.063   0.303  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.051   0.762  -0.202  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.417   0.490   0.249  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.436   1.202  -0.279  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.069   2.197  -1.272  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.775   0.924   0.216  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.816   1.566  -0.267  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.197   1.414   0.113  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.059   2.217  -0.590  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.568   3.135  -1.622  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.493   2.172  -0.344  0.00  0.00           C+0
HETATM   30  O   UNK     0      14.235   3.173  -0.421  0.00  0.00           O+0
HETATM   31  C   UNK     0      14.113   0.860   0.020  0.00  0.00           C+0
HETATM   32  O   UNK     0      15.130   1.135   0.946  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.087  -0.095   0.522  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.859   0.613   1.119  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.094  -0.445   1.837  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.407   1.534   2.256  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.769   0.086  -1.280  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.183   1.272  -0.500  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.918  -0.108  -2.527  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.178   0.462  -1.731  0.00  0.00           C+0
HETATM   41  C   UNK     0     -14.180   0.172  -0.654  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.087  -1.304  -0.402  0.00  0.00           C+0
HETATM   43  O   UNK     0     -15.035  -2.091  -0.552  0.00  0.00           O+0
HETATM   44  H   UNK     0     -12.029  -3.679   0.433  0.00  0.00           H+0
HETATM   45  H   UNK     0     -13.639  -3.406   1.145  0.00  0.00           H+0
HETATM   46  H   UNK     0     -12.116  -2.695   1.895  0.00  0.00           H+0
HETATM   47  H   UNK     0     -10.422  -2.423   0.795  0.00  0.00           H+0
HETATM   48  H   UNK     0      -9.163  -0.227  -0.827  0.00  0.00           H+0
HETATM   49  H   UNK     0      -7.200  -3.262   1.589  0.00  0.00           H+0
HETATM   50  H   UNK     0      -8.677  -2.520   2.213  0.00  0.00           H+0
HETATM   51  H   UNK     0      -8.788  -3.559   0.774  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.901  -0.221  -0.608  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.535  -2.380   1.228  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.545  -0.121  -0.460  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.056  -2.476   2.264  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.876  -2.647   2.237  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.890  -3.464   0.983  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.235   0.096  -0.397  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.453  -1.814   1.332  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.055   0.490  -0.504  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.066  -1.286   1.172  0.00  0.00           H+0
HETATM   62  H   UNK     0       1.510   0.912  -1.746  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.074   1.693  -1.621  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.726   2.119  -0.455  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.296  -0.714   1.054  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.849   1.524  -0.938  0.00  0.00           H+0
HETATM   67  H   UNK     0       6.597  -0.266   0.998  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.832   2.839  -1.685  0.00  0.00           H+0
HETATM   69  H   UNK     0       6.546   1.683  -2.133  0.00  0.00           H+0
HETATM   70  H   UNK     0       6.286   2.922  -0.865  0.00  0.00           H+0
HETATM   71  H   UNK     0       8.906   0.185   0.986  0.00  0.00           H+0
HETATM   72  H   UNK     0       9.533   2.296  -1.060  0.00  0.00           H+0
HETATM   73  H   UNK     0      11.037   2.526  -2.385  0.00  0.00           H+0
HETATM   74  H   UNK     0      10.821   3.823  -1.118  0.00  0.00           H+0
HETATM   75  H   UNK     0      12.387   3.727  -2.072  0.00  0.00           H+0
HETATM   76  H   UNK     0      14.558   0.472  -0.924  0.00  0.00           H+0
HETATM   77  H   UNK     0      15.914   1.546   0.453  0.00  0.00           H+0
HETATM   78  H   UNK     0      13.497  -0.675   1.403  0.00  0.00           H+0
HETATM   79  H   UNK     0      12.747  -0.804  -0.231  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.682  -1.251   1.233  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.421  -0.058   2.651  0.00  0.00           H+0
HETATM   82  H   UNK     0      11.898  -0.982   2.474  0.00  0.00           H+0
HETATM   83  H   UNK     0      13.297   1.038   2.633  0.00  0.00           H+0
HETATM   84  H   UNK     0      11.650   1.553   3.092  0.00  0.00           H+0
HETATM   85  H   UNK     0      12.506   2.541   1.870  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.002   2.019  -0.300  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.410   1.732  -1.135  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.761   0.888   0.428  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.193   0.722  -2.629  0.00  0.00           H+0
HETATM   90  H   UNK     0     -10.433  -1.084  -2.584  0.00  0.00           H+0
HETATM   91  H   UNK     0     -11.611   0.048  -3.416  0.00  0.00           H+0
HETATM   92  H   UNK     0     -13.131   1.561  -1.945  0.00  0.00           H+0
HETATM   93  H   UNK     0     -13.373  -0.075  -2.676  0.00  0.00           H+0
HETATM   94  H   UNK     0     -13.908   0.773   0.237  0.00  0.00           H+0
HETATM   95  H   UNK     0     -15.197   0.377  -1.037  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    1    3   42                                                  
CONECT    3    2    4   37                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49   50   51                                             
CONECT    8    6    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   54                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   55   56   57                                             
CONECT   13   11   14   58                                                  
CONECT   14   13   15   59                                                  
CONECT   15   14   16   60                                                  
CONECT   16   15   17   61                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   62   63   64                                             
CONECT   19   17   20   65                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   67                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   68   69   70                                             
CONECT   24   22   25   71                                                  
CONECT   25   24   26   72                                                  
CONECT   26   25   27   34                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   73   74   75                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33   76                                             
CONECT   32   31   77                                                       
CONECT   33   31   34   78   79                                             
CONECT   34   33   35   36   26                                             
CONECT   35   34   80   81   82                                             
CONECT   36   34   83   84   85                                             
CONECT   37    3   38   39   40                                             
CONECT   38   37   86   87   88                                             
CONECT   39   37   89   90   91                                             
CONECT   40   37   41   92   93                                             
CONECT   41   40   42   94   95                                             
CONECT   42   41   43    2                                                  
CONECT   43   42                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   10                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   14                                                            
CONECT   60   15                                                            
CONECT   61   16                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   18                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   31                                                            
CONECT   77   32                                                            
CONECT   78   33                                                            
CONECT   79   33                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   36                                                            
CONECT   85   36                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  192    0
END

RDKit          3D

95 96  0  0  0  0  0  0  0  0999 V2000
  -12.6567   -2.9253    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7766   -1.7619    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7112   -1.0869   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4277   -1.5611    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2498   -1.0691   -0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0238   -1.6315    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1281   -2.8021    1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8678   -1.0859    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5785   -1.5445    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -0.9709    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1178   -1.3897    0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9352   -2.5350    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516   -0.7413    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809   -1.0217    0.6552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -0.3053    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -0.5142    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6712    0.2290   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753    1.2918   -0.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0652    0.0633    0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515    0.7619   -0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4357    1.2024   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    2.1967   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7752    0.9243    0.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    1.5660   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    1.4140    0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0591    2.2174   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5676    3.1348   -1.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4934    2.1720   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2349    3.1726   -0.4206 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1133    0.8604    0.0199 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1298    1.1351    0.9462 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 36 85  1  0
 38 86  1  0
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 41 95  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Adonirubin	Kegg

Chemical Formula

C₄₀H₅₂O₃

Average Mass

580.8530 Da

Monoisotopic Mass

580.39165 Da

IUPAC Name

(6S)-6-hydroxy-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

Traditional Name

adonirubin

CAS Registry Number

Not 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)[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-34-32(5)36(41)25-26-39(34,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-35-33(6)38(43)37(42)27-40(35,9)10/h11-24,37,42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,28-15+,29-16+,30-19+,31-20+/t37-/m0/s1

InChI Key

OOUTWVMJGMVRQF-NWYYEFBESA-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
Adonis annua	Plant	KNApSAcK
Agrobacterium aurantiacum	Bacteria	KNApSAcK
Alcaligenes PC1	Bacteria	KNApSAcK
Cladonia digitata	LOTUS Database	35616633
Ctenopharyngodon idella	LOTUS Database	35616633
Euglena sanguinea	LOTUS Database	35616633
Metasequoia glyptostroboides	LOTUS Database	35616633
Micrococcus	NPAtlas	5663569
Oriolus cruentus	LOTUS Database	35616633
Paraeuchaeta russelli	LOTUS Database	35616633
Paralithodes brevipes	LOTUS Database	35616633
Phaffia rhodozyma	Fungi	KNApSAcK
Phoenicoparrus andinus	LOTUS Database	35616633
Rhizobium lupini	Bacteria	KNApSAcK
Sticta canariensis	LOTUS Database	35616633
Tovellia sanguinea	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound 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

xanthophyll (CHEBI:80216 )
C40 isoprenoids (tetraterpenes) (C15967 )
C40 isoprenoids (tetraterpenes) (LMPR01070096 )

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	8.15	ALOGPS
logP	8.92	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	13.37	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.49 m³·mol⁻¹	ChemAxon
Polarizability	75.22 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

NPAtlas ID

NPA008097

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17220908

KEGG Compound ID

C15967

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061231

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ungers GE, Cooney JJ: Isolation and characterization of carotenoid pigments of Micrococcus roseus. J Bacteriol. 1968 Jul;96(1):234-41. doi: 10.1128/JB.96.1.234-241.1968. [PubMed:5663569 ]

Showing NP-Card for Phoenicoxanthin (NP0021701)

MOL for NP0021701 (Phoenicoxanthin)

3D MOL for NP0021701 (Phoenicoxanthin)

3D SDF for NP0021701 (Phoenicoxanthin)

3D-SDF for NP0021701 (Phoenicoxanthin)

PDB for NP0021701 (Phoenicoxanthin)

3D PDB for NP0021701 (Phoenicoxanthin)

SMILES for NP0021701 (Phoenicoxanthin)

INCHI for NP0021701 (Phoenicoxanthin)

Structure for NP0021701 (Phoenicoxanthin)

3D Structure for NP0021701 (Phoenicoxanthin)