NP-MRD: Showing NP-Card for Tocophersolan (NP0338503)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2024-09-11 15:47:29 UTC

Updated at

2024-09-11 15:47:29 UTC

NP-MRD ID

NP0338503

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tocophersolan

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262318192D          

 41 42  0  0  0  0            999 V2000
    7.1843   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9421   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8775   -5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5630   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0327   -5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6617   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8492   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0973   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6900   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5347   -5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3755   -6.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9721   -4.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -5.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2203   -6.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0044   -4.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 27  2  0  0  0  0
 33 29  1  0  0  0  0
 34 28  2  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 31  2  0  0  0  0
 38 32  2  0  0  0  0
 39 23  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END


  Mrv2104 05262318192D          

 41 42  0  0  0  0            999 V2000
    7.1843   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -6.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9438   -3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3189   -3.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4401   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9421   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1856   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0435   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0422   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4711   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3290   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8775   -5.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3472   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8152   -6.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7579   -5.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0027   -6.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5630   -6.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0327   -5.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8987   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7566   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6145   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6617   -3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8492   -4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9098   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0973   -5.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6900   -5.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5347   -5.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1920   -4.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5670   -4.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4724   -5.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3755   -6.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9721   -4.6342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2526   -5.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2203   -6.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0044   -4.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7546   -5.0050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12  9  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 19  1  0  0  0  0
 23 22  1  0  0  0  0
 24  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24 12  1  0  0  0  0
 25  3  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26  4  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27  5  1  0  0  0  0
 28  6  1  0  0  0  0
 28 27  1  0  0  0  0
 29  7  1  0  0  0  0
 30 19  1  0  0  0  0
 30 29  2  0  0  0  0
 31 17  1  0  0  0  0
 32 18  1  0  0  0  0
 33 27  2  0  0  0  0
 33 29  1  0  0  0  0
 34 28  2  0  0  0  0
 34 30  1  0  0  0  0
 35  8  1  0  0  0  0
 35 20  1  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 31  2  0  0  0  0
 38 32  2  0  0  0  0
 39 23  1  0  0  0  0
 39 31  1  0  0  0  0
 40 32  1  0  0  0  0
 40 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338503

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

> <INCHI_KEY>
AOBORMOPSGHCAX-UHFFFAOYNA-N

> <FORMULA>
C35H58O6

> <MOLECULAR_WEIGHT>
574.843

> <EXACT_MASS>
574.423339588

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8373257049152

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

> <JCHEM_LOGP>
9.699198347000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.096551863267063

> <JCHEM_PKA_STRONGEST_BASIC>
-2.756568215006987

> <JCHEM_POLAR_SURFACE_AREA>
82.06

> <JCHEM_REFRACTIVITY>
166.48030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
vitamin E-tpgs

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      13.411 -10.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.744 -12.330   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.079 -12.330   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.414 -12.330   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      35.362  -5.914   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      32.329  -6.448   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.288 -11.167   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.759 -11.970   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.412 -10.790   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.746 -10.790   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      28.081 -10.790   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.078 -10.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.745 -10.020   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.413 -10.020   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.080 -10.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      26.747 -10.020   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      40.838 -10.365   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      39.848  -9.185   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      33.255 -11.702   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.415 -10.020   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      31.738 -11.970   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      45.851 -12.190   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      44.861 -11.010   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.744 -10.790   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.079 -10.790   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      25.414 -10.790   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      34.835  -7.361   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      33.319  -7.628   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      35.298  -9.988   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.782 -10.255   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      42.355 -10.098   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      38.331  -9.453   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      35.825  -8.541   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      32.792  -9.075   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.748 -10.790   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      47.368 -11.922   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      42.881  -8.651   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      37.805 -10.900   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      43.345 -11.277   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      37.342  -8.273   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      31.275  -9.343   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4   26                                                            
CONECT    5   27                                                            
CONECT    6   28                                                            
CONECT    7   29                                                            
CONECT    8   35                                                            
CONECT    9   12   13                                                       
CONECT   10   14   15                                                       
CONECT   11   16   20                                                       
CONECT   12    9   24                                                       
CONECT   13    9   25                                                       
CONECT   14   10   25                                                       
CONECT   15   10   26                                                       
CONECT   16   11   26                                                       
CONECT   17   18   31                                                       
CONECT   18   17   32                                                       
CONECT   19   21   30                                                       
CONECT   20   11   35                                                       
CONECT   21   19   35                                                       
CONECT   22   23   36                                                       
CONECT   23   22   39                                                       
CONECT   24    1    2   12                                                  
CONECT   25    3   13   14                                                  
CONECT   26    4   15   16                                                  
CONECT   27    5   28   33                                                  
CONECT   28    6   27   34                                                  
CONECT   29    7   30   33                                                  
CONECT   30   19   29   34                                                  
CONECT   31   17   37   39                                                  
CONECT   32   18   38   40                                                  
CONECT   33   27   29   40                                                  
CONECT   34   28   30   41                                                  
CONECT   35    8   20   21   41                                             
CONECT   36   22                                                            
CONECT   37   31                                                            
CONECT   38   32                                                            
CONECT   39   23   31                                                       
CONECT   40   32   33                                                       
CONECT   41   34   35                                                       
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₈O₆

Average Mass

574.8430 Da

Monoisotopic Mass

574.42334 Da

IUPAC Name

1-(2-hydroxyethyl) 2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-yl butanedioate

Traditional Name

vitamin E-tpgs

CAS Registry Number

Not Available

SMILES

CC(C)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(OC(=O)CCC(=O)OCCO)=C(C)C(C)=C2O1

InChI Identifier

InChI=1/C35H58O6/c1-24(2)12-9-13-25(3)14-10-15-26(4)16-11-20-35(8)21-19-30-29(7)33(27(5)28(6)34(30)41-35)40-32(38)18-17-31(37)39-23-22-36/h24-26,36H,9-23H2,1-8H3

InChI Key

AOBORMOPSGHCAX-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	9.7	ChemAxon
pKa (Strongest Acidic)	15.1	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	82.06 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	166.48 m³·mol⁻¹	ChemAxon
Polarizability	70.84 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

Not Available

References

General References

Not Available

Showing NP-Card for Tocophersolan (NP0338503)

MOL for NP0338503 (Tocophersolan)

3D MOL for NP0338503 (Tocophersolan)

3D SDF for NP0338503 (Tocophersolan)

3D-SDF for NP0338503 (Tocophersolan)

PDB for NP0338503 (Tocophersolan)

3D PDB for NP0338503 (Tocophersolan)

SMILES for NP0338503 (Tocophersolan)

INCHI for NP0338503 (Tocophersolan)

Structure for NP0338503 (Tocophersolan)

3D Structure for NP0338503 (Tocophersolan)