NP-MRD: Showing NP-Card for (3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one (NP0071937)

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Record Information

Version

2.0

Created at

2022-04-28 17:19:45 UTC

Updated at

2022-04-28 17:19:45 UTC

NP-MRD ID

NP0071937

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one

Description

(2Z,4E,6E,8E,10E,12E,14Z,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one 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. (3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one is found in Crassostrea gigas and Magallana gigas. Based on a literature review very few articles have been published on (2Z,4E,6E,8E,10E,12E,14Z,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219192D          

 45 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 44100  1  6
 45101  1  0
 42 98  1  6
 43 99  1  0
 41 96  1  0
 41 97  1  0
 39 90  1  0
 39 91  1  0
 39 92  1  0
 40 93  1  0
 40 94  1  0
 40 95  1  0
 13 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 18 64  1  0
 18 65  1  0
 18 66  1  0
 19 67  1  0
 20 68  1  0
 21 69  1  0
 23 70  1  0
 23 71  1  0
 23 72  1  0
 25 73  1  0
 26 74  1  0
 30 75  1  0
 30 76  1  0
 30 77  1  0
 31 78  1  0
 31 79  1  0
 32 80  1  6
 33 81  1  0
 34 82  1  0
 34 83  1  0
 36 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 37 89  1  0
M  END


  Mrv1652304282219192D          

 45 46  0  0  1  0            999 V2000
  -11.6608   23.1052    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.8538   23.2767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.3018   22.6636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5567   21.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3637   21.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9157   22.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7227   22.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6186   20.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0666   20.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3215   19.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7695   18.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0244   18.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4724   17.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6654   17.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1134   17.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3064   17.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7544   16.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9474   16.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954   16.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   16.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0364   15.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2294   15.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6774   15.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8704   15.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3184   14.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5114   15.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2564   15.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   14.4233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2919   13.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   13.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3719   13.1538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6268   13.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   12.4863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2665   14.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   13.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   15.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   16.2626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323   14.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6503   15.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4105   18.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1285   19.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7814   21.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3571   21.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5989   24.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2128   23.7182    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  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
 12 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
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 28 26  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  6  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 28 36  1  6  0  0  0
 24 37  1  0  0  0  0
 23 38  1  0  0  0  0
 19 39  1  0  0  0  0
 14 40  1  0  0  0  0
 10 41  1  0  0  0  0
  4 42  1  0  0  0  0
  4 43  1  0  0  0  0
  2 44  1  1  0  0  0
  1 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0071937

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13-,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37+,40-/m0/s1

> <INCHI_KEY>
NPMBGQREVDOWDW-NTQOQLSUSA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
73.76777537872793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14Z,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
6.91

> <JCHEM_LOGP>
6.9155281146666665

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.478988268810795

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877427042890771

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7081493216005583

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
198.06360000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14Z,16E,18E)-19-[(3R,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -21.767  43.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -20.260  43.450   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -19.230  42.305   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -19.706  40.841   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.212  40.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -22.243  41.665   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -23.749  41.345   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -21.688  39.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -20.658  37.911   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.133  36.447   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -20.103  35.302   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -20.579  33.838   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -19.548  32.693   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -18.042  33.014   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -17.012  31.869   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -15.505  32.189   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.475  31.045   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.968  31.365   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.938  30.221   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.432  30.541   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.401  29.396   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.895  29.716   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -6.864  28.572   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.358  28.892   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.328  27.748   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.821  28.068   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.345  29.533   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -1.791  26.924   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.545  26.018   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.021  24.554   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.561  24.554   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.037  26.018   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.466  23.308   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.497  27.152   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.965  25.714   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.760  28.068   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -4.882  30.357   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.340  27.107   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.414  28.756   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.566  34.478   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -22.640  36.127   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -18.259  40.314   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -19.333  39.346   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -19.785  44.914   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -22.797  44.274   0.000  0.00  0.00           O+0
CONECT    1    2    6   45                                                  
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   42   43                                             
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   41                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   40                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   39                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   36                                             
CONECT   29   28   30   34   35                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31   28                                                       
CONECT   33   31                                                            
CONECT   34   29                                                            
CONECT   35   29                                                            
CONECT   36   28                                                            
CONECT   37   24                                                            
CONECT   38   23                                                            
CONECT   39   19                                                            
CONECT   40   14                                                            
CONECT   41   10                                                            
CONECT   42    4                                                            
CONECT   43    4                                                            
CONECT   44    2                                                            
CONECT   45    1                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₅

Average Mass

616.8830 Da

Monoisotopic Mass

616.41277 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H56O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13-,19-14+,22-21+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37+,40-/m0/s1

InChI Key

NPMBGQREVDOWDW-NTQOQLSUSA-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
Crassostrea gigas	Animalia	KNApSAcK
Magallana gigas	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
Cyclopentanol
Vinylogous acid
Alpha,beta-unsaturated ketone
Enone
Cyclic alcohol
Acryloyl-group
Secondary alcohol
Ketone
Enol
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	6.91	ALOGPS
logP	6.92	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	9.88	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	97.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	198.06 m³·mol⁻¹	ChemAxon
Polarizability	73.77 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

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

163024769

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one (NP0071937)

MOL for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

3D MOL for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

3D SDF for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

3D-SDF for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

PDB for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

3D PDB for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

SMILES for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

INCHI for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

Structure for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)

3D Structure for NP0071937 ((3S,4R,3'S,5'R)-3,4,3',8'-Tetrahydroxy-beta,kappa-caroten-6'-one)