NP-MRD: Showing NP-Card for (3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol (NP0065798)

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Record Information

Version

2.0

Created at

2022-04-28 09:59:30 UTC

Updated at

2022-04-28 09:59:30 UTC

NP-MRD ID

NP0065798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol

Description

Preprasinoxanthin 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. Thus, preprasinoxanthin is considered to be an isoprenoid. (3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol is found in Mantoniella squamata, Prasinococcus capsulatus and Prasinoderma coloniale. Based on a literature review very few articles have been published on Preprasinoxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211592D          

 44 46  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
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 35 44  1  0  0  0  0
M  END

     RDKit          3D

100102  0  0  0  0  0  0  0  0999 V2000
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 43 95  1  0
 43 96  1  0
 43 97  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
M  END


  Mrv1652304282211592D          

 44 46  0  0  1  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6961    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9336    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7586    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1711    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2336    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6461    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211    7.1447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.9461    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3586    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9461    8.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.1211    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7086    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3586    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9749    6.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6457    6.7075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8836    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2836    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307    1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  1  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
 18 31  1  0  0  0  0
 14 32  1  0  0  0  0
  9 33  1  0  0  0  0
  5 34  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  1 39  1  0  0  0  0
 39 40  1  0  0  0  0
  1 40  1  0  0  0  0
 39 41  1  6  0  0  0
 37 42  1  6  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-23,33-35,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,39+,40-/m0/s1

> <INCHI_KEY>
UDHCTKONQXLHKV-YRZLMHPLSA-N

> <FORMULA>
C40H56O4

> <MOLECULAR_WEIGHT>
600.884

> <EXACT_MASS>
600.417860283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
74.4665702249521

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
7.698256158333334

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.189965510094225

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.091566252463863

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3907481989715151

> <JCHEM_POLAR_SURFACE_AREA>
70.06

> <JCHEM_REFRACTIVITY>
193.32810000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
preprasinoxanthin

> <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       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.897   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.413   0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.413   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.953   2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.723   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.263   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.033   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.573   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.343   6.668   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.883   6.668   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -9.653   8.002   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -11.193   8.002   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.963   9.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -13.503   9.336   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -14.273  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.813  10.669   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -16.583  12.003   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.123  12.003   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -18.893  13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -20.433  13.337   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -21.203  14.670   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -20.433  16.004   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -18.893  16.004   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -18.123  14.670   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.583  14.670   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -21.203  17.338   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -20.486  11.798   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.739  12.521   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -16.583   9.336   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -11.963   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.263   6.668   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.357   4.001   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       1.897  -2.874   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.278   2.130   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.724   2.130   0.000  0.00  0.00           C+0
CONECT    1    2   35   39   40                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   33                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   31                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   29   30                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   24                                                            
CONECT   29   22                                                            
CONECT   30   22                                                            
CONECT   31   18                                                            
CONECT   32   14                                                            
CONECT   33    9                                                            
CONECT   34    5                                                            
CONECT   35    1   36   43   44                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38    1   40   41                                             
CONECT   40   39    1                                                       
CONECT   41   39                                                            
CONECT   42   37                                                            
CONECT   43   35                                                            
CONECT   44   35                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₄

Average Mass

600.8840 Da

Monoisotopic Mass

600.41786 Da

IUPAC Name

(3E,5E,7E,9E,11E,13E,15E,17E)-1-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-18-[(1R,4R)-4-hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one

Traditional Name

preprasinoxanthin

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)C(=O)C[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

InChI Identifier

InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-35-32(5)23-33(41)24-37(35,6)7)15-11-12-16-29(2)19-14-20-31(4)36(43)27-40-38(8,9)25-34(42)26-39(40,10)44-40/h11-23,33-35,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18+,31-20+/t33-,34-,35-,39+,40-/m0/s1

InChI Key

UDHCTKONQXLHKV-YRZLMHPLSA-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
Mantoniella squamata	LOTUS Database	35616633
Prasinococcus capsulatus	Viridiplantae	KNApSAcK
Prasinoderma coloniale	Viridiplantae	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
Oxepane
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Cyclic alcohol
Enone
Alpha,beta-unsaturated ketone
Ketone
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070201 )

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	7.65	ALOGPS
logP	7.7	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	15.09	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.06 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	193.33 m³·mol⁻¹	ChemAxon
Polarizability	74.47 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

C00023034

Chemspider ID

10365684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061300

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol (NP0065798)

MOL for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

3D MOL for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

3D SDF for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

3D-SDF for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

PDB for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

3D PDB for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

SMILES for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

INCHI for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

Structure for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)

3D Structure for NP0065798 ((3S,3'R,5R,6S,6'R)-5,6-Epoxy-5,6,7,8-tetrahydro-8-oxo-beta,epsilon-carotene-3,3'-diol)