NP-MRD: Showing NP-Card for DL-alpha-Tocopherylacetate (NP0139407)

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Record Information

Version

2.0

Created at

2022-06-29 19:53:15 UTC

Updated at

2022-06-29 19:53:15 UTC

NP-MRD ID

NP0139407

Secondary Accession Numbers

None

Natural Product Identification

Common Name

DL-alpha-Tocopherylacetate

Description

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate, also known as tocopherol acetate or vectan, belongs to the class of organic compounds known as vitamin e compounds. DL-alpha-Tocopherylacetate is found in Myriactis humilis. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton (2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09041214222D          

 36 37  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
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   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
   21.3472   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 13 10  1  0  0  0  0
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M  END

     RDKit          3D

 86 87  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv0541 09041214222D          

 36 37  0  0  0  0            999 V2000
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   18.0973   -5.4938    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  1  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
   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
   10.0422   -6.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9000   -6.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 18  1  0  0  0  0
 21  1  1  0  0  0  0
 21  2  1  0  0  0  0
 21 13  1  0  0  0  0
 22  3  1  6  0  0  0
 22 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  4  1  6  0  0  0
 23 16  1  0  0  0  0
 23 17  1  0  0  0  0
 24  5  1  0  0  0  0
 25  6  1  0  0  0  0
 25 24  1  0  0  0  0
 26  7  1  0  0  0  0
 27  8  1  0  0  0  0
 28 18  1  0  0  0  0
 28 26  2  0  0  0  0
 29 24  2  0  0  0  0
 29 26  1  0  0  0  0
 30 25  2  0  0  0  0
 30 28  1  0  0  0  0
 31  9  1  6  0  0  0
 31 19  1  1  0  0  0
 31 20  1  0  0  0  0
 32 27  2  0  0  0  0
 33 27  1  0  0  0  0
 33 29  1  0  0  0  0
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 22 35  1  1  0  0  0
 23 36  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0139407

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

> <INCHI_KEY>
ZAKOWWREFLAJOT-CEFNRUSXSA-N

> <FORMULA>
C31H52O3

> <MOLECULAR_WEIGHT>
472.7428

> <EXACT_MASS>
472.39164553

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
60.482359449109005

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate

> <ALOGPS_LOGP>
9.19

> <JCHEM_LOGP>
10.418543556000001

> <ALOGPS_LOGS>
-8.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8567558795249655

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
144.52559999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tocopheryl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-12         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1   21                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   24                                                            
CONECT    6   25                                                            
CONECT    7   26                                                            
CONECT    8   27                                                            
CONECT    9   31                                                            
CONECT   10   13   14                                                       
CONECT   11   15   16                                                       
CONECT   12   17   19                                                       
CONECT   13   10   21                                                       
CONECT   14   10   22                                                       
CONECT   15   11   22                                                       
CONECT   16   11   23                                                       
CONECT   17   12   23                                                       
CONECT   18   20   28                                                       
CONECT   19   12   31                                                       
CONECT   20   18   31                                                       
CONECT   21    1    2   13                                                  
CONECT   22    3   14   15   35                                             
CONECT   23    4   16   17   36                                             
CONECT   24    5   25   29                                                  
CONECT   25    6   24   30                                                  
CONECT   26    7   28   29                                                  
CONECT   27    8   32   33                                                  
CONECT   28   18   26   30                                                  
CONECT   29   24   26   33                                                  
CONECT   30   25   28   34                                                  
CONECT   31    9   19   20   34                                             
CONECT   32   27                                                            
CONECT   33   27   29                                                       
CONECT   34   30   31                                                       
CONECT   35   22                                                            
CONECT   36   23                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   74    0
END

View in JSmol

Synonyms

Value	Source
Tocopherol acetate	Kegg
Vectan	Kegg
Tocopherol acetic acid	Generator
(2R)-2,5,7,8-Tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetic acid	Generator
Tocopherol succinate	MeSH
Tocopherol, D-alpha	MeSH
Tocopheryl acetate	MeSH
alpha-Tocopherol succinate	MeSH
D-alpha Tocopherol	MeSH
D-alpha-Tocopheryl acetate	MeSH
Calcium succinate, alpha-tocopheryl	MeSH
R,R,R-alpha-Tocopherol	MeSH
Succinate, tocopherol	MeSH
alpha Tocopherol hemisuccinate	MeSH
alpha Tocopheryl calcium succinate	MeSH
alpha-Tocopherol	MeSH
alpha-Tocopherol acetate	MeSH
alpha-Tocopherol hemisuccinate	MeSH
D alpha Tocopherol	MeSH
D alpha Tocopheryl acetate	MeSH
3,4-dihydro-2,5,7,8-Tetramethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol	MeSH
Acetate, tocopherol	MeSH
alpha Tocopherol	MeSH
alpha Tocopherol acetate	MeSH
alpha Tocopherol succinate	MeSH
alpha-Tocopheryl calcium succinate	MeSH

Chemical Formula

C₃₁H₅₂O₃

Average Mass

472.7428 Da

Monoisotopic Mass

472.39165 Da

IUPAC Name

(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-yl acetate

Traditional Name

tocopheryl acetate

CAS Registry Number

Not Available

SMILES

[H][C@@](C)(CCCC(C)C)CCC[C@@]([H])(C)CCC[C@]1(C)CCC2=C(C)C(OC(C)=O)=C(C)C(C)=C2O1

InChI Identifier

InChI=1S/C31H52O3/c1-21(2)13-10-14-22(3)15-11-16-23(4)17-12-19-31(9)20-18-28-26(7)29(33-27(8)32)24(5)25(6)30(28)34-31/h21-23H,10-20H2,1-9H3/t22-,23-,31-/m1/s1

InChI Key

ZAKOWWREFLAJOT-CEFNRUSXSA-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

Species Name	Source	Reference
Myriactis humilis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as vitamin e compounds. These are a group of fat-soluble compounds containing or derived either from a tocopherol or a tocotrienol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin E compounds

Alternative Parents

Substituents

Diterpenoid
Chromane
Benzopyran
1-benzopyran
Alkyl aryl ether
Benzenoid
Carboxylic acid ester
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Ether
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

tocol (CHEBI:32321 )

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	9.19	ALOGPS
logP	10.42	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	144.53 m³·mol⁻¹	ChemAxon
Polarizability	60.48 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

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

C13202

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

86472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for DL-alpha-Tocopherylacetate (NP0139407)

MOL for NP0139407 (DL-alpha-Tocopherylacetate)

3D MOL for NP0139407 (DL-alpha-Tocopherylacetate)

3D SDF for NP0139407 (DL-alpha-Tocopherylacetate)

3D-SDF for NP0139407 (DL-alpha-Tocopherylacetate)

PDB for NP0139407 (DL-alpha-Tocopherylacetate)

3D PDB for NP0139407 (DL-alpha-Tocopherylacetate)

SMILES for NP0139407 (DL-alpha-Tocopherylacetate)

INCHI for NP0139407 (DL-alpha-Tocopherylacetate)

Structure for NP0139407 (DL-alpha-Tocopherylacetate)

3D Structure for NP0139407 (DL-alpha-Tocopherylacetate)