Beta-Tocopherol
PubChem CID: 6857447
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| Compound Synonyms | BETA-TOCOPHEROL, 16698-35-4, d-beta-Tocopherol, 5,8-Dimethyltocol, Cumotocopherol, p-Xylotocopherol, 148-03-8, beta Tocopherol, beta-D-Tocopherol, .beta.-Tocopherol, Neotocopherol, (R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-, (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol, EINECS 205-708-5, EINECS 240-747-1, D-.BETA.-TOCOPHEROL, RRR-.BETA.-TOCOPHEROL, b-Tocopherol (Racemic Mixture), 9U6A490501, .BETA.-TOCOPHEROL [MI], CHEBI:47771, BETA TOCOPHEROL [WHO-DD], 8K9365K9PX, VITAMIN E (BETA TOCOTRIENOL), [2R[2R*(4R*,8R*)]]-3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-, (2R)-rel-, J236.825K, (+)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol, (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-3,4-dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-, (2R)-rel-, RRR-.ALPHA.-TOCOPHEROL IMPURITY B [EP IMPURITY], DL-beta-Tocopherol, rel-(R)-2,5,8-Trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)chroman-6-ol, (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-chromen-6-ol, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, (2R(2R*(4R*,8R*)))-3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-benzopyran-6-ol, (2R)-3,4-DIHYDRO-2,5,8-TRIMETHYL-2-((4R,8R)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-OL, Neotocophero, UNII-8K9365K9PX, (2R)-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol, beta -Tocopherol, -Tocopherol-d3, (2R)-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-chromen-6-ol, (2R)-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol, ?-D-Tocopherol, Tocopherol, beta-, UNII-9U6A490501, (2R)-2,5,8-trimethyl-2-((4R,8R)-4,8,12-trimethyltridecyl)-3,4-dihydro-2H-1-benzopyran-6-ol, (+/-)-beta-Tocopherol, DL-BETA TOCOPHEROL, RRR-BETA-TOCOPHEROL, (R,R,R)-beta-Tocopherol, BIDD:PXR0140, SCHEMBL39202, DL-.BETA.-TOCOPHEROL, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol, 6-Chromanol, 2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-, rac- beta -Tocopherol solution, .BETA.-TOCOPHEROL, DL-, (rel)-, A-Tocopherol (Standard), DTXSID10873424, DTXSID30884931, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12-trimethyltridecyl)-2H-1-benzopyran-6-ol, (2R,4'R,8'R)-beta-tocopherol, 48223-98-9, RAA69835, AKOS022171754, HY-113068R, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12- trimethyltridecyl)-2H-1-benzopyran-6-ol, AS-74577, DA-59367, DA-71440, XT183473, HY-133680, CS-0128997, NS00076596, J1.282.204I, J1.604.281A, E76237, Q155667, RRR-ALPHA-TOCOPHEROL IMPURITY B (EP IMPURITY), b-Tocopherol (1.0 mg/mL in hexane)(Racemic Mixture), FA7BA838-41F9-4B85-947D-F3A920942587, BETA-TOCOPHEROL (CONSTITUENT OF LYCOPENE AND TOMATO EXTRACT CONTAINING LYCOPENE), 205-708-5, 2H-1-BENZOPYRAN-6-OL, 3,4-DIHYDRO-2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, (2R*(4R*,8R*))- 6-CHROMANOL, 2,5,8-TRIMETHYL-2-(4,8,12-TRIMETHYLTRIDECYL)-, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,5,8-trimethyl-2-(4R,8R)-4,8,12-trimethyltridecyl-, (2R)-, RAC-(2R*)-3,4-DIHYDRO-2,5,8-TRIMETHYL-2-((4R*,8R*)-4,8,12-TRIMETHYLTRIDECYL)-2H-1-BENZOPYRAN-6-OL, REL-(2R*)-2,5,8-TRIMETHYL-2-((4R*,8R*)-4,8,12-TRIMETHYLTRIDECYL)-3,4-DIHYDRO-2H-1-BENZOPYRAN-6-OL |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Prenyl quinone meroterpenoids |
| Deep Smiles | C[C@H]CCC[C@@H]CCCCC)C)))))C)))))CCC[C@]C)CCccO6)cC)ccc6C))O |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | Quinone and hydroquinone lipids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 475.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Quinone and hydroquinone lipids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C28H48O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGVKWNUPNGFDFJ-DQCZWYHMSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.7857142857142857 |
| Logs | -7.151 |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Logd | 6.992 |
| Synonyms | (2R)-2,5,8-Trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol, (2R)-3,4-Dihydro-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-2H-1-benzopyran-6-ol, (2R,4'r,8'r)-beta-Tocopherol, (R,R,R)-beta-Tocopherol, 5,8-Dimethyltocol, RRR-beta-Tocopherol, (2R,4'r,8'r)-b-Tocopherol, (2R,4'r,8'r)-Β-tocopherol, (R,R,R)-b-Tocopherol, (R,R,R)-Β-tocopherol, RRR-b-Tocopherol, RRR-Β-tocopherol, b-Tocopherol, Β-tocopherol, beta Tocopherol, 3,4-Dihydro-2,5,8-trimethyl-2-(4,8,12- trimethyltridecyl)-2H-1-benzopyran-6-ol, b-Tocopherol skeleton, Β-tocopherol skeleton, Cumotocopherol, DL-beta-Tocopherol, DL-Β-tocopherol, Neotocopherol, p-Xylotocopherol, beta-Tocopherol, 2,5,8-Trimethyl-2-(4,8,12-trimethyltridecyl)-6-chromanol, beta tocopherol, beta-tocopherol, tocopherol, beta, tocopherol, beta-, β-tocopherol |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | Beta-Tocopherol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.365 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.365 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 416.7 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -8.287378000000002 |
| Inchi | InChI=1S/C28H48O2/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/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1 |
| Smiles | CC1=CC(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Tocopherols |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Actiniopteris Radiata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.764185 - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9780896038776; ISBN:9788172362140; ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Aloe Vera (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/20357932 - 4. Outgoing r'ship
FOUND_INto/from Alternanthera Sessilis (Plant) Rel Props:Reference:ISBN:9788172362089 - 5. Outgoing r'ship
FOUND_INto/from Amaranthus Hybridus (Plant) Rel Props:Reference:ISBN:9788185042145 - 6. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:ISBN:9780896038776 - 7. Outgoing r'ship
FOUND_INto/from Argania Spinosa (Plant) Rel Props:Source_db:npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9770972795006 - 9. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788172362089 - 10. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Conyza Stricta (Plant) Rel Props:Source_db:npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Cucumis Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Cucurbita Maxima (Plant) Rel Props:Reference:ISBN:9788185042084 - 14. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Euryale Ferox (Plant) Rel Props:Reference:ISBN:9788185042145 - 16. Outgoing r'ship
FOUND_INto/from Foeniculum Vulgare (Plant) Rel Props:Reference:ISBN:9788172361150 - 17. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Helianthus Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Reference:ISBN:9788172362140 - 20. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Nerium Oleander (Plant) Rel Props:Reference:ISBN:9770972795006 - 22. Outgoing r'ship
FOUND_INto/from Nilgirianthus Ciliatus (Plant) Rel Props:Reference:ISBN:9770972795006 - 23. Outgoing r'ship
FOUND_INto/from Oxalis Corniculata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 24. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362461 - 25. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Rumex Vesicarius (Plant) Rel Props:Reference:ISBN:9788172363093 - 29. Outgoing r'ship
FOUND_INto/from Salvia Hispanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 31. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Sonchus Asper (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Reference:ISBN:9788172363093 - 36. Outgoing r'ship
FOUND_INto/from Trachycarpus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all