Np mrd loader

Showing NP-Card for epsilon-Tocopherol (NP0336571)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 06:54:43 UTC
Updated at2024-09-11 06:54:43 UTC
NP-MRD IDNP0336571
Secondary Accession NumbersNone
Natural Product Identification
Common Nameepsilon-Tocopherol
Description Based on a literature review very few articles have been published on epsilon-Tocopherol.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336571 (epsilon-Tocopherol)


  Mrv2104 05262309262D          

 30 31  0  0  0  0            999 V2000
   -5.7175    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  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
 17 28  1  0  0  0  0
 18 19  1  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
 21 29  1  0  0  0  0
 22 23  1  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
 25 30  1  0  0  0  0
M  END
Download

3D MOL for NP0336571 (epsilon-Tocopherol)

Download
3D SDF for NP0336571 (epsilon-Tocopherol)

  Mrv2104 05262309262D          

 30 31  0  0  0  0            999 V2000
   -5.7175    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2891    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742   -0.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8608    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5742    0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4323    0.8271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026    1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4283   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5729   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2877   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4323   -0.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445    0.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7175    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  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
 17 28  1  0  0  0  0
 18 19  1  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
 21 29  1  0  0  0  0
 22 23  1  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
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(O)=CC(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+

> <INCHI_KEY>
FGYKUFVNYVMTAM-NTZRDTQNNA-N

> <FORMULA>
C28H42O2

> <MOLECULAR_WEIGHT>
410.642

> <EXACT_MASS>
410.318480592

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.199722114055504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol

> <JCHEM_LOGP>
8.777557426666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.47264524117325

> <JCHEM_PKA_STRONGEST_BASIC>
-4.852470234332536

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
132.8829

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0336571 (epsilon-Tocopherol)
Download
PDB for NP0336571 (epsilon-Tocopherol)
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     -10.673   0.773   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.673  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.338  -1.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.006  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.006   0.773   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.338   1.541   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -6.672  -1.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.340  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.340   0.773   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.672   1.541   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.338  -3.084   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -12.007   1.544   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -9.338   3.084   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.006  -1.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.671  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.337  -1.539   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.003  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332  -1.539   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.666  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -1.539   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.335  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.669  -1.539   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.004  -0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.338  -1.539   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.673  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.007  -1.539   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.003   0.001   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.003   0.773   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   0.773   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.673   0.773   0.000  0.00  0.00           C+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   13                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   14   27                                             
CONECT    9    8   10                                                       
CONECT   10    5    9                                                       
CONECT   11    3                                                            
CONECT   12    1                                                            
CONECT   13    6                                                            
CONECT   14    8   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25                                                            
CONECT   27    8                                                            
CONECT   28   17                                                            
CONECT   29   21                                                            
CONECT   30   25                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

Download
3D PDB for NP0336571 (epsilon-Tocopherol)
Download
SMILES for NP0336571 (epsilon-Tocopherol)
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(O)=CC(C)=C2O1
Download
INCHI for NP0336571 (epsilon-Tocopherol)
InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC28H42O2
Average Mass410.6420 Da
Monoisotopic Mass410.31848 Da
IUPAC Name2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol
Traditional Name2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-1-benzopyran-6-ol
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=C(C)C(O)=CC(C)=C2O1
InChI Identifier
InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+
InChI KeyFGYKUFVNYVMTAM-NTZRDTQNNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP8.78ChemAxon
pKa (Strongest Acidic)10.47ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity132.88 m³·mol⁻¹ChemAxon
Polarizability52.2 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available