NP-MRD: Showing NP-Card for (3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+ (NP0025623)

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Record Information

Version

1.0

Created at

2021-06-19 17:42:11 UTC

Updated at

2021-06-29 23:50:41 UTC

NP-MRD ID

NP0025623

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+

Provided By

JEOL Database JEOL Logo

Description

(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]-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,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+ is found in Crassostrea gigas and Magallana gigas. It was first documented in 2001 (Maoka, T., et al.). Based on a literature review very few articles have been published on (2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]Heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119423D          

101103  0  0  0  0            999 V2000
   -4.2487   -2.5824   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -1.1702   -2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.3299   -2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.6866   -3.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097    0.2231   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3977   -0.0224   -4.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -1.3354   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4568    1.0115   -5.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4089    3.3454   -5.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489    4.1606   -6.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8709    3.3224   -7.6965 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.3042   -0.6358   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1111   -5.4763    5.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2605   -5.8527    6.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   -4.5002    6.1552 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119423D          

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M  END
> <DATABASE_ID>
NP0025623

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O\C(=C(\[H])C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[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])[C@]12O[C@]([H])(C([H])([H])[C@]1(O[H])C([H])([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]

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

> <INCHI_KEY>
GBDITKZBAOCLPE-NGKWUEFESA-N

> <FORMULA>
C40H56O5

> <MOLECULAR_WEIGHT>
616.883

> <EXACT_MASS>
616.412774903

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
76.72513219311222

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
7.39

> <JCHEM_LOGP>
7.287932794000002

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.69527575752278

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.877469700108959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7081493216005583

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
195.54420000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6E,8E,10E,12E,14E,16E,18E)-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-19-[(1R,2R,4S)-2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
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 24 75  1  0
 27 79  1  0
 28 80  1  0
 29 81  1  0
 34 86  1  0
 33 85  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 45101  1  0
 38 87  1  0
 38 88  1  0
 38 89  1  0
 41 93  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 26 76  1  0
 26 77  1  0
 26 78  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.249  -2.582  -1.856  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.863  -1.170  -2.223  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.895  -0.330  -2.841  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.162  -0.687  -3.119  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.110   0.223  -3.735  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.398  -0.022  -4.059  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.105  -1.335  -3.831  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.169   1.059  -4.678  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.457   1.012  -5.061  0.00  0.00           C+0
HETATM   10  C   UNK     0     -11.219   2.147  -5.699  0.00  0.00           C+0
HETATM   11  O   UNK     0     -10.409   3.345  -5.898  0.00  0.00           O+0
HETATM   12  C   UNK     0     -11.449   4.161  -6.491  0.00  0.00           C+0
HETATM   13  C   UNK     0     -11.871   3.322  -7.697  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.648   1.879  -7.188  0.00  0.00           C+0
HETATM   15  C   UNK     0     -10.497   1.245  -8.009  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.889   1.003  -7.383  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.546   4.134  -5.427  0.00  0.00           C+0
HETATM   18  C   UNK     0     -12.335   2.757  -4.776  0.00  0.00           C+0
HETATM   19  C   UNK     0     -11.896   2.945  -3.314  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.555   2.025  -4.759  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.641  -0.632  -2.022  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.479  -1.270  -1.433  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.304  -0.636  -1.280  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.857  -1.274  -0.691  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.080  -0.736  -0.490  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.467   0.675  -0.860  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.111  -1.577   0.129  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.378  -1.222   0.408  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.320  -2.132   1.032  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.621  -1.904   1.325  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.337  -0.618   0.979  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.425  -2.947   1.989  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.911  -4.225   1.845  0.00  0.00           O+0
HETATM   34  C   UNK     0       8.566  -2.706   2.662  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.362  -3.792   3.312  0.00  0.00           C+0
HETATM   36  O   UNK     0       8.907  -4.941   3.305  0.00  0.00           O+0
HETATM   37  C   UNK     0      10.703  -3.444   4.018  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.474  -2.379   3.222  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.557  -4.737   4.083  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.111  -5.476   5.349  0.00  0.00           C+0
HETATM   41  O   UNK     0      12.261  -5.853   6.097  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.250  -4.500   6.155  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.501  -3.107   5.535  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.323  -2.167   5.830  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.759  -2.479   6.181  0.00  0.00           C+0
HETATM   46  H   UNK     0      -3.440  -3.157  -1.401  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.563  -3.138  -2.747  0.00  0.00           H+0
HETATM   48  H   UNK     0      -5.073  -2.579  -1.134  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.583   0.684  -3.094  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.505  -1.686  -2.882  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.704   1.213  -3.949  0.00  0.00           H+0
HETATM   52  H   UNK     0      -9.964  -1.197  -3.166  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.477  -2.102  -3.373  0.00  0.00           H+0
HETATM   54  H   UNK     0      -9.459  -1.749  -4.782  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.632   1.995  -4.841  0.00  0.00           H+0
HETATM   56  H   UNK     0     -11.035   0.103  -4.925  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.095   5.162  -6.745  0.00  0.00           H+0
HETATM   58  H   UNK     0     -11.219   3.550  -8.548  0.00  0.00           H+0
HETATM   59  H   UNK     0     -12.900   3.533  -8.005  0.00  0.00           H+0
HETATM   60  H   UNK     0      -9.562   1.805  -7.901  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.309   0.211  -7.702  0.00  0.00           H+0
HETATM   62  H   UNK     0     -10.744   1.225  -9.078  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.032   0.759  -8.443  0.00  0.00           H+0
HETATM   64  H   UNK     0     -13.807   1.504  -7.065  0.00  0.00           H+0
HETATM   65  H   UNK     0     -12.800   0.060  -6.835  0.00  0.00           H+0
HETATM   66  H   UNK     0     -13.546   4.276  -5.849  0.00  0.00           H+0
HETATM   67  H   UNK     0     -12.369   4.944  -4.709  0.00  0.00           H+0
HETATM   68  H   UNK     0     -12.669   3.479  -2.748  0.00  0.00           H+0
HETATM   69  H   UNK     0     -10.961   3.510  -3.231  0.00  0.00           H+0
HETATM   70  H   UNK     0     -11.766   1.981  -2.810  0.00  0.00           H+0
HETATM   71  H   UNK     0     -13.394   1.193  -4.281  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.474   0.402  -2.327  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.570  -2.300  -1.104  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.213   0.394  -1.609  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.690  -2.307  -0.384  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.660   1.248  -1.319  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.294   0.669  -1.580  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.779   1.232   0.030  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.800  -2.591   0.381  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.722  -0.222   0.175  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.895  -3.099   1.304  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.492  -0.012   1.878  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.312  -0.827   0.523  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.801  -0.001   0.254  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.495  -4.847   2.333  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.940  -1.699   2.778  0.00  0.00           H+0
HETATM   87  H   UNK     0      12.521  -2.309   3.535  0.00  0.00           H+0
HETATM   88  H   UNK     0      11.039  -1.382   3.347  0.00  0.00           H+0
HETATM   89  H   UNK     0      11.475  -2.612   2.151  0.00  0.00           H+0
HETATM   90  H   UNK     0      12.630  -4.511   4.132  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.420  -5.369   3.198  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.554  -6.387   5.105  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.950  -6.369   6.862  0.00  0.00           H+0
HETATM   94  H   UNK     0       9.195  -4.779   6.037  0.00  0.00           H+0
HETATM   95  H   UNK     0      10.473  -4.524   7.228  0.00  0.00           H+0
HETATM   96  H   UNK     0       8.364  -2.594   5.523  0.00  0.00           H+0
HETATM   97  H   UNK     0       9.447  -1.204   5.322  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.245  -1.966   6.905  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.946  -1.473   5.791  0.00  0.00           H+0
HETATM  100  H   UNK     0      11.634  -2.386   7.266  0.00  0.00           H+0
HETATM  101  H   UNK     0      12.661  -3.075   6.011  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    3   21    1                                                  
CONECT    3    4    2   49                                                  
CONECT    4    5    3   50                                                  
CONECT    5    4    6   51                                                  
CONECT    6    8    5    7                                                  
CONECT    7    6   52   53   54                                             
CONECT    8    9    6   55                                                  
CONECT    9   10    8   56                                                  
CONECT   10   14    9   11   18                                             
CONECT   11   12   10                                                       
CONECT   12   13   11   17   57                                             
CONECT   13   12   14   58   59                                             
CONECT   14   10   15   16   13                                             
CONECT   15   14   60   61   62                                             
CONECT   16   14   63   64   65                                             
CONECT   17   12   18   66   67                                             
CONECT   18   19   20   17   10                                             
CONECT   19   18   68   69   70                                             
CONECT   20   18   71                                                       
CONECT   21    2   22   72                                                  
CONECT   22   21   23   73                                                  
CONECT   23   22   24   74                                                  
CONECT   24   23   25   75                                                  
CONECT   25   24   27   26                                                  
CONECT   26   25   76   77   78                                             
CONECT   27   25   28   79                                                  
CONECT   28   27   29   80                                                  
CONECT   29   28   30   81                                                  
CONECT   30   29   32   31                                                  
CONECT   31   30   82   83   84                                             
CONECT   32   30   34   33                                                  
CONECT   33   32   85                                                       
CONECT   34   32   35   86                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35                                                            
CONECT   37   43   39   35   38                                             
CONECT   38   37   87   88   89                                             
CONECT   39   40   37   90   91                                             
CONECT   40   42   39   41   92                                             
CONECT   41   40   93                                                       
CONECT   42   43   40   94   95                                             
CONECT   43   37   42   44   45                                             
CONECT   44   43   96   97   98                                             
CONECT   45   43   99  100  101                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   13                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   16                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   31                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   39                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   45                                                            
MASTER        0    0    0    0    0    0    0    0  101    0  206    0
END

RDKit          3D

101103  0  0  0  0  0  0  0  0999 V2000
   -4.2487   -2.5824   -1.8559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8632   -1.1702   -2.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8953   -0.3299   -2.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1616   -0.6866   -3.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1097    0.2231   -3.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3977   -0.0224   -4.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048   -1.3354   -3.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1690    1.0590   -4.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4568    1.0115   -5.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2186    2.1470   -5.6993 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.4089    3.3454   -5.8982 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4489    4.1606   -6.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
  -11.8709    3.3224   -7.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6482    1.8789   -7.1884 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.6407   -0.6321   -2.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3042   -0.6358   -1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8570   -1.2735   -0.6905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800   -0.7363   -0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673    0.6746   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3775   -1.2217    0.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204   -2.1317    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -1.9036    1.3251 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3368   -0.6180    0.9791 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250   -2.9468    1.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9109   -4.2250    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -2.7061    2.6623 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616   -3.7923    3.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9070   -4.9407    3.3050 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7031   -3.4438    4.0184 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4739   -2.3788    3.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5574   -4.7372    4.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1111   -5.4763    5.3492 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2605   -5.8527    6.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2497   -4.5002    6.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014   -3.1070    5.5345 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3233   -2.1665    5.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7591   -2.4792    6.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9643   -1.1971   -3.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  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

[H]O\C(=C(\[H])C(=O)[C@]1(C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C1(C([H])([H])[H])C([H])([H])[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])[C@]12O[C@]([H])(C([H])([H])[C@]1(O[H])C([H])([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]

InChI Identifier

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

InChI Key

GBDITKZBAOCLPE-NGKWUEFESA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Crassostrea gigas	JEOL database	Maoka, T., et al, J. Nat. Prod. 64, 578 (2001)
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
Monosaccharide
Acryloyl-group
Cyclic alcohol
Enone
Vinylogous acid
Alpha,beta-unsaturated ketone
Tetrahydrofuran
Tertiary alcohol
Ketone
Secondary alcohol
Dialkyl ether
Enol
Oxacycle
Ether
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	7.39	ALOGPS
logP	7.29	ChemAxon
logS	-5.9	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	3	ChemAxon
Polar Surface Area	86.99 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	195.54 m³·mol⁻¹	ChemAxon
Polarizability	76.73 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9127456

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10952236

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Maoka, T., et al. (2001). Maoka, T., et al, J. Nat. Prod. 64, 578 (2001). J. Nat. Prod..

Showing NP-Card for (3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+ (NP0025623)

MOL for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

3D MOL for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

3D SDF for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

3D-SDF for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

PDB for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

3D PDB for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

SMILES for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

INCHI for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

Structure for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)

3D Structure for NP0025623 ((3S,5R,6R,3'S,5'R)-5,3',8'-trihydroxy-3,6-epoxy-5,6-dihydro-beta,kappa-ca+)