NP-MRD: Showing NP-Card for (3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one (NP0065794)

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Record Information

Version

2.0

Created at

2022-04-28 09:59:15 UTC

Updated at

2022-04-28 09:59:15 UTC

NP-MRD ID

NP0065794

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one

Description

5,6-Diepicapsokarpoxanthin 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, 5,6-diepicapsokarpoxanthin is considered to be an isoprenoid. (3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one is found in Capsicum annuum var. longum . Based on a literature review very few articles have been published on 5,6-diepicapsokarpoxanthin.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211592D          

 45 46  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 27 79  1  0
 28 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 33 86  1  0
 35 87  1  0
 37 88  1  0
 37 89  1  0
 37 90  1  0
 38 91  1  0
 38 92  1  0
 38 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  1
 41 97  1  0
 42 98  1  0
 42 99  1  0
 44100  1  0
 44101  1  0
 44102  1  0
 45103  1  0
M  END


  Mrv1652304282211592D          

 45 46  0  0  1  0            999 V2000
    6.4296   -0.4566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6846   -1.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1325   -1.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3875   -2.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8354   -3.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0904   -4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -4.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933   -5.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2413   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962   -6.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9442   -7.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1991   -8.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -8.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9020   -9.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3500  -10.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049  -11.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0529  -11.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078  -12.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7558  -13.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107  -13.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177  -13.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587  -14.4337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7913  -14.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462  -15.7033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8712  -15.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1261  -14.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846  -14.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9349  -15.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5613  -16.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9067  -13.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2459  -11.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6003   -5.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1945   -2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9217    0.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2308    0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    1.0733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5557    0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2466   -0.3418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0003   -0.6773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3899   -1.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    1.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2543   -0.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1465    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7012   -0.8439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  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
 22 20  1  1  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  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  6  0  0  0
 22 30  1  6  0  0  0
 17 31  1  0  0  0  0
 13 32  1  0  0  0  0
  8 33  1  0  0  0  0
  4 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  6  0  0  0
 39 41  1  1  0  0  0
 37 42  1  6  0  0  0
 35 43  1  0  0  0  0
 35 44  1  0  0  0  0
  1 45  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0065794

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-24,33-34,41-42,44-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39-,40-/m0/s1

> <INCHI_KEY>
LYYDEPKDTUIGFR-XCFOYWHTSA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.87344870831993

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

> <ALOGPS_LOGP>
6.41

> <JCHEM_LOGP>
6.797076120666666

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.39192799007428

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904237833281215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.708148423311787

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
197.16200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-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      12.002  -0.852   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.478  -2.317   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.447  -3.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.923  -4.926   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.893  -6.070   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.369  -7.535   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.338  -8.679   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.814 -10.144   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.784 -11.289   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.260 -12.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.229 -13.898   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.705 -15.362   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.675 -16.507   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.150 -17.971   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.120 -19.116   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.596 -20.580   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.565 -21.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.041 -23.189   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.011 -24.334   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.487 -25.799   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.993 -26.119   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.456 -26.943   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.210 -27.848   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.686 -29.313   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.226 -29.313   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.702 -27.848   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.745 -26.715   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.212 -28.153   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.781 -30.559   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.426 -25.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.059 -21.405   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.168 -16.186   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.320 -10.464   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.430  -5.246   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.054   0.361   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.631   1.789   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.156   2.003   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.104   0.790   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      13.527  -0.638   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      14.934  -1.264   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.794  -2.155   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      13.733   3.431   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.808  -0.544   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       9.607   0.888   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      10.642  -1.575   0.000  0.00  0.00           O+0
CONECT    1    2   35   39   45                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   32                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26   30                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   22   27   28                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24                                                            
CONECT   30   22                                                            
CONECT   31   17                                                            
CONECT   32   13                                                            
CONECT   33    8                                                            
CONECT   34    4                                                            
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                                                            
CONECT   41   39                                                            
CONECT   42   37                                                            
CONECT   43   35                                                            
CONECT   44   35                                                            
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

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethyl-19-[(1S,2S,4S)-1,2,4-trihydroxy-2,6,6-trimethylcyclohexyl]nonadeca-2,4,6,8,10,12,14,16,18-nonaen-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C40H58O5/c1-29(17-13-19-31(3)21-22-35(43)38(9)27-33(41)25-36(38,5)6)15-11-12-16-30(2)18-14-20-32(4)23-24-40(45)37(7,8)26-34(42)28-39(40,10)44/h11-24,33-34,41-42,44-45H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t33-,34-,38-,39-,40-/m0/s1

InChI Key

LYYDEPKDTUIGFR-XCFOYWHTSA-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
Capsicum annuum var. longum	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Cyclohexanol
Cyclitol or derivatives
Cyclopentanol
Acryloyl-group
Cyclic alcohol
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Secondary alcohol
Ketone
Polyol
Organic oxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
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	6.41	ALOGPS
logP	6.8	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	12.9	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	197.16 m³·mol⁻¹	ChemAxon
Polarizability	75.87 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

C00023029

Chemspider ID

59700247

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102507352

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one (NP0065794)

MOL for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

3D MOL for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

3D SDF for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

3D-SDF for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

PDB for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

3D PDB for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

SMILES for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

INCHI for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

Structure for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)

3D Structure for NP0065794 ((3S,3'S,5S,5'R,6S)-5,6-Dihydro-3,3',5,6-tetrahydroxy-beta,kappa-caroten-6'-one)