NP-MRD: Showing NP-Card for 2-Ketospirilloxanthin (NP0065784)

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Record Information

Version

2.0

Created at

2022-04-28 09:58:42 UTC

Updated at

2022-04-28 09:58:42 UTC

NP-MRD ID

NP0065784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Ketospirilloxanthin

Description

2-Oxospirilloxanthin 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, 2-oxospirilloxanthin is considered to be an isoprenoid lipid molecule. 2-Ketospirilloxanthin is found in Rubrivivax gelatinosus. 2-Ketospirilloxanthin was first documented in 2009 (PMID: 19136077). 2-Oxospirilloxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533007211515542D          
 
 45 44  0  0  0  0            999 V2000
    7.2406  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 33 42  1  0  0  0  0
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  3 45  2  0  0  0  0
M  END

     RDKit          3D

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 36 91  1  0
 36 92  1  0
 37 93  1  0
 38 94  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 43 98  1  0
 43 99  1  0
 43100  1  0
 45101  1  0
 45102  1  0
 45103  1  0
M  END

 
  Mrv1533007211515542D          
 
 45 44  0  0  0  0            999 V2000
    7.2406  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6697  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3844  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0989  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5281  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2427  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9573  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3866  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1012  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8158  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5304  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2450  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9597  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6743  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1035  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8181  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5327  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2473  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9619  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6764  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3911  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1057  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8203  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5075  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2220  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9367  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6514  -12.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3659  -11.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551  -10.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8135  -10.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6720  -10.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5304  -10.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1035  -12.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9619  -12.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8203  -12.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6514  -12.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413  -11.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2413  -10.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4476  -12.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3652  -13.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6699  -12.9001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
 33 42  1  0  0  0  0
 31 43  1  0  0  0  0
 40 44  1  0  0  0  0
  3 45  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0065784

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

> <INCHI_KEY>
AUIMFBMJZYMMRO-MRLRKSOKSA-N

> <FORMULA>
C42H58O3

> <MOLECULAR_WEIGHT>
610.923

> <EXACT_MASS>
610.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
78.70439974407823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <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-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one

> <ALOGPS_LOGP>
8.82

> <JCHEM_LOGP>
10.211540350999998

> <ALOGPS_LOGS>
-6.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.857937588779158

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
212.02970000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ketospirilloxanthin

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUL-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUL-15         0                                  
HETATM    1  C   UNK     0      13.516 -22.523   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.850 -21.753   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.183 -22.523   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.518 -21.753   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.851 -22.523   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.185 -21.753   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.519 -22.523   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.853 -21.753   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.187 -22.523   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.521 -21.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.855 -22.523   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.189 -21.753   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.523 -22.523   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.857 -21.753   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.191 -22.523   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.525 -21.753   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.859 -22.523   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.193 -21.753   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.526 -22.523   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.860 -21.753   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.194 -22.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.528 -21.753   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.862 -22.523   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.196 -21.753   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.530 -22.523   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.864 -21.753   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.198 -22.523   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.481 -21.753   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.814 -22.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.149 -21.753   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.483 -22.523   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.816 -21.753   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.850 -20.214   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.185 -20.214   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.521 -20.214   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.857 -20.214   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.526 -24.062   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.862 -24.062   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.198 -24.062   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.483 -24.062   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.517 -20.984   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.517 -19.445   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      54.969 -22.921   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      54.815 -24.831   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.184 -24.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40   43                                             
CONECT   32   31                                                            
CONECT   33    2   42                                                       
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   23                                                            
CONECT   39   27                                                            
CONECT   40   31   44                                                       
CONECT   41    2                                                            
CONECT   42   33                                                            
CONECT   43   31                                                            
CONECT   44   40                                                            
CONECT   45    3                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   88    0
END

View in JSmol

Synonyms

Value	Source
2-Ketospirilloxanthin	ChEBI
Ketospirilloxanthin	ChEBI
2-Oxospirilloxanthin	KEGG

Chemical Formula

C₄₂H₅₈O₃

Average Mass

610.9230 Da

Monoisotopic Mass

610.43860 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one

Traditional Name

ketospirilloxanthin

CAS Registry Number

Not Available

SMILES

COC(C)(C)C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)OC

InChI Identifier

InChI=1S/C42H58O3/c1-34(22-15-24-36(3)26-17-28-38(5)30-19-33-41(7,8)44-11)20-13-14-21-35(2)23-16-25-37(4)27-18-29-39(6)31-32-40(43)42(9,10)45-12/h13-32H,33H2,1-12H3/b14-13+,22-15+,23-16+,26-17+,27-18+,30-19+,32-31+,34-20+,35-21+,36-24+,37-25+,38-28+,39-29+

InChI Key

AUIMFBMJZYMMRO-MRLRKSOKSA-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
Rubrivivax gelatinosus	-	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
Alpha,beta-unsaturated ketone
Enone
Acryloyl-group
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

carotenone (CHEBI:64792 )
carotenoid ether (CHEBI:64792 )
C40 isoprenoids (tetraterpenes) (C15884 )
C40 isoprenoids (tetraterpenes) (LMPR01070153 )

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	8.82	ALOGPS
logP	10.21	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	212.03 m³·mol⁻¹	ChemAxon
Polarizability	78.7 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

C00023013

Chemspider ID

Not Available

KEGG Compound ID

C15884

BioCyc ID

CPD-12616

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16061269

PDB ID

Not Available

ChEBI ID

64792

Good Scents ID

Not Available

References

General References

Gerjets T, Steiger S, Sandmann G: Catalytic properties of the expressed acyclic carotenoid 2-ketolases from Rhodobacter capsulatus and Rubrivivax gelatinosus. Biochim Biophys Acta. 2009 Feb;1791(2):125-31. doi: 10.1016/j.bbalip.2008.12.006. Epub 2008 Dec 24. [PubMed:19136077 ]

Showing NP-Card for 2-Ketospirilloxanthin (NP0065784)

MOL for NP0065784 (2-Ketospirilloxanthin)

3D MOL for NP0065784 (2-Ketospirilloxanthin)

3D SDF for NP0065784 (2-Ketospirilloxanthin)

3D-SDF for NP0065784 (2-Ketospirilloxanthin)

PDB for NP0065784 (2-Ketospirilloxanthin)

3D PDB for NP0065784 (2-Ketospirilloxanthin)

SMILES for NP0065784 (2-Ketospirilloxanthin)

INCHI for NP0065784 (2-Ketospirilloxanthin)

Structure for NP0065784 (2-Ketospirilloxanthin)

3D Structure for NP0065784 (2-Ketospirilloxanthin)