NP-MRD: Showing NP-Card for 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene (NP0065817)

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Record Information

Version

2.0

Created at

2022-04-28 10:00:40 UTC

Updated at

2022-04-28 10:00:40 UTC

NP-MRD ID

NP0065817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene

Description

Phillipsiaxanthin/ 1,1'-(oh)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene 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, phillipsiaxanthin/ 1,1'-(OH)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene is considered to be an isoprenoid. 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene is found in Phillipsia carminea and Phillipsia carminia. Based on a literature review very few articles have been published on Phillipsiaxanthin/ 1,1'-(oh)2-2,2'-diketo-3,4,3',4'-tetradehydrolycopene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282212002D          

 44 43  0  0  0  0            999 V2000
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M  END

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M  END


  Mrv1652304282212002D          

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    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
 14 28  1  0  0  0  0
 10 29  1  0  0  0  0
  5 30  1  0  0  0  0
  1 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 34 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H52O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,43-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+

> <INCHI_KEY>
UERCYYLOKQAWFG-ZDXQBWOGSA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.852

> <EXACT_MASS>
596.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.60289545748597

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione

> <ALOGPS_LOGP>
7.41

> <JCHEM_LOGP>
8.773656588666668

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.844261332708118

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24220134138016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4359906131768936

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
203.0432000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.05e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione

> <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       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      29.260  18.672   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      31.570  18.878   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      31.570  15.798   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
CONECT    1    2   31   44                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   29                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   28                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23                                                            
CONECT   27   18                                                            
CONECT   28   14                                                            
CONECT   29   10                                                            
CONECT   30    5                                                            
CONECT   31    1   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   43                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   34                                                            
CONECT   44    1                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₂O₄

Average Mass

596.8520 Da

Monoisotopic Mass

596.38656 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione

Traditional Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dihydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-3,30-dione

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C(=O)C(C)(C)O

InChI Identifier

InChI=1S/C40H52O4/c1-31(19-13-21-33(3)23-15-25-35(5)27-29-37(41)39(7,8)43)17-11-12-18-32(2)20-14-22-34(4)24-16-26-36(6)28-30-38(42)40(9,10)44/h11-30,43-44H,1-10H3/b12-11+,19-13+,20-14+,23-15+,24-16+,29-27+,30-28+,31-17+,32-18+,33-21+,34-22+,35-25+,36-26+

InChI Key

UERCYYLOKQAWFG-ZDXQBWOGSA-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
Phillipsia carminea	Plant	KNApSAcK
Phillipsia carminia	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
Acyloin
Alpha,beta-unsaturated ketone
Tertiary alcohol
Enone
Alpha-hydroxy ketone
Acryloyl-group
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070215 )

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	7.41	ALOGPS
logP	8.77	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.24	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	203.04 m³·mol⁻¹	ChemAxon
Polarizability	75.6 Å³	ChemAxon
Number of Rings	0	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

C00023063

Chemspider ID

17220974

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061309

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene (NP0065817)

MOL for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

3D MOL for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

3D SDF for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

3D-SDF for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

PDB for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

3D PDB for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

SMILES for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

INCHI for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

Structure for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)

3D Structure for NP0065817 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-2,2'-dioxo-psi,psi-carotene)