e-Tocopherol
PubChem CID: 9844470
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| Compound Synonyms | e-tocopherol, (-)-beta-Tocotrienol, CHEMBL345478, 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, (2R)-2,5,8-Trimethyl-2-(4,8,12-trimethyltrideca-3,7,11-trienyl)-3,4-dihydrochromen-6-ol, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-4H-1-benzopyran-6-ol, 9CI |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Description | Isolated from wheat bran oil. epsilon-Tocopherol is found in many foods, some of which are rye, coconut, rosemary, and fennel. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 625.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 8.9 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Quinone and hydroquinone lipids |
| Molecular Formula | C28H42O2 |
| Inchi Key | FGYKUFVNYVMTAM-NTZRDTQNSA-N |
| Rotatable Bond Count | 9.0 |
| State | Solid |
| Synonyms | (-)-beta-Tocotrienol, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-4H-1-benzopyran-6-ol, 9CI, beta-Tocotrienol, D-beta-tocotrienol, e-Tocopherol, Epsilon-tocopherol, Epsilon-tokoferol, Tocotrienol, beta, 3,4-dihydro-2,5,8-Trimethyl-2-(4,8,12-trimethyl-3,7,11-tridecatrienyl)-4H-1-benzopyran-6-ol, 9ci, D-beta-Tocotrienol, epsilon-Tokoferol |
| Substituent Name | Tocotrienol, Diterpenoid, 1-benzopyran, Benzopyran, Chromane, Nitrotoluene, O-cresol, M-cresol, Alkyl aryl ether, Benzenoid, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound |
| Compound Name | e-Tocopherol |
| Kingdom | Organic compounds |
| Exact Mass | 410.318 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 410.318 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 410.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/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+ |
| Smiles | CC1=CC(=C(C2=C1OC(CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C)O |
| Defined Bond Stereocenter Count | 2.0 |
| Taxonomy Direct Parent | Tocotrienols |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Carum Carvi (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Oryza Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Secale Cereale (Plant) Rel Props:Source_db:fooddb_chem_all - 9. Outgoing r'ship
FOUND_INto/from Vaccinium Macrocarpon (Plant) Rel Props:Source_db:fooddb_chem_all - 10. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:fooddb_chem_all - 11. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all