NP-MRD: Showing NP-Card for oh-spheroidenone (NP0219304)

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Record Information

Version

2.0

Created at

2022-09-05 20:15:02 UTC

Updated at

2022-09-05 20:15:02 UTC

NP-MRD ID

NP0219304

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oh-spheroidenone

Description

Oh-spheroidenone 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, OH-spheroidenone is considered to be an isoprenoid lipid molecule. Oh-spheroidenone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006051514562D          
 
 44 43  0  0  0  0            999 V2000
    7.2819  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2843  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4281  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8574  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5720  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2866  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0013  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.4305  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5493  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4078  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.1452  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6932  -13.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826  -11.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827  -10.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113  -13.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4897  -12.4835    0.0000 C   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
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 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
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 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
  3 43  2  0  0  0  0
 31 44  1  0  0  0  0
M  END

     RDKit          3D

104103  0  0  0  0  0  0  0  0999 V2000
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 43101  1  0
 43102  1  0
 43103  1  0
 44104  1  0
M  END

 
  Mrv1533006051514562D          
 
 44 43  0  0  0  0            999 V2000
    7.2819  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7111  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4258  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1404  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5697  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2843  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9989  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4281  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1427  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8574  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5720  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2866  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0013  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7159  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4305  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1452  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5744  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2890  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7183  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4330  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1475  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5493  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2639  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9785  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6932  -12.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4078  -11.8578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965  -11.0333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8550  -11.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7135  -11.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5720  -11.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1452  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0036  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8621  -13.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6932  -13.0947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2826  -11.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827  -10.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113  -13.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.4897  -12.4835    0.0000 C   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  1  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  1  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
  3 43  2  0  0  0  0
 31 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0219304

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C)(C)C(=O)\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)CC\C=C(/C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

> <INCHI_KEY>
RUIGAJAIJJUKFM-PZWPVEARSA-N

> <FORMULA>
C41H60O3

> <MOLECULAR_WEIGHT>
600.928

> <EXACT_MASS>
600.454245792

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
78.05514020266936

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one

> <ALOGPS_LOGP>
8.80

> <JCHEM_LOGP>
10.292257160666665

> <ALOGPS_LOGS>
-6.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.60781345467095

> <JCHEM_PKA_STRONGEST_BASIC>
-1.220261158074186

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
205.04530000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
OH-spheroidenone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      13.593 -22.904   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.927 -22.135   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.261 -22.904   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.595 -22.135   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.929 -22.904   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.263 -22.135   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.597 -22.904   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.931 -22.135   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.265 -22.904   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.599 -22.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.933 -22.904   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.266 -22.135   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.601 -22.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.934 -22.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.268 -22.904   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.602 -22.135   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.936 -22.904   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.270 -22.135   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.604 -22.904   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.938 -22.135   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.272 -22.904   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.606 -22.135   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.940 -22.904   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.274 -22.135   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.608 -22.904   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.942 -22.135   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.276 -22.904   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.559 -22.135   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.893 -22.904   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.227 -22.135   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.561 -22.904   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.895 -22.135   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.927 -20.595   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.263 -20.595   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.599 -20.595   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.934 -20.595   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.604 -24.443   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.940 -24.443   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.276 -24.443   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      53.561 -24.443   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.594 -21.365   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.594 -19.826   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.261 -24.466   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      55.047 -23.303   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4   43                                                  
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   44                                             
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                                                            
CONECT   41    2                                                            
CONECT   42   33                                                            
CONECT   43    3                                                            
CONECT   44   31                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₀O₃

Average Mass

600.9280 Da

Monoisotopic Mass

600.45425 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-31-hydroxy-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26-undecaen-3-one

Traditional Name

OH-spheroidenone

CAS Registry Number

Not Available

SMILES

COC(C)(C)C(=O)\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)CC\C=C(/C)CCCC(C)(C)O

InChI Identifier

InChI=1S/C41H60O3/c1-33(21-14-23-35(3)25-16-27-37(5)29-18-32-40(7,8)43)19-12-13-20-34(2)22-15-24-36(4)26-17-28-38(6)30-31-39(42)41(9,10)44-11/h12-15,17,19-24,26-28,30-31,43H,16,18,25,29,32H2,1-11H3/b13-12+,21-14+,22-15+,26-17+,31-30+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+

InChI Key

RUIGAJAIJJUKFM-PZWPVEARSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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
Tertiary alcohol
Enone
Acryloyl-group
Ketone
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

xanthophyll (CHEBI:80164 )
C40 isoprenoids (tetraterpenes) (C15905 )
C40 isoprenoids (tetraterpenes) (LMPR01070151 )

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	8.8	ALOGPS
logP	10.29	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	18.61	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	205.05 m³·mol⁻¹	ChemAxon
Polarizability	78.06 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

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C15905

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for oh-spheroidenone (NP0219304)

MOL for NP0219304 (oh-spheroidenone)

3D MOL for NP0219304 (oh-spheroidenone)

3D SDF for NP0219304 (oh-spheroidenone)

3D-SDF for NP0219304 (oh-spheroidenone)

PDB for NP0219304 (oh-spheroidenone)

3D PDB for NP0219304 (oh-spheroidenone)

SMILES for NP0219304 (oh-spheroidenone)

INCHI for NP0219304 (oh-spheroidenone)

Structure for NP0219304 (oh-spheroidenone)

3D Structure for NP0219304 (oh-spheroidenone)