eta-Tocopherol
PubChem CID: 9887390
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| Compound Synonyms | eta-Tocopherol, 7-Methyltocol, eta-Tocopherol [MI], 91-86-1, eta-Tocopherol, (+/-)-, UNII-7NW19FA2G7, 7NW19FA2G7, .ETA.-TOCOPHEROL, 2H-1-Benzopyran-6-ol, 3,4-dihydro-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-, 3,4-dihydro-2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-2h-1-benzopyran-6-ol, .ETA.-TOCOPHEROL [MI], .ETA.-TOCOPHEROL, (+/-)-, J152.077F, SCHEMBL2322421, 2,7-dimethyl-2-(4,8,12-trimethyltridecyl)chroman-6-ol, DTXSID80871578, PZZKGQBMBVYPGR-UHFFFAOYSA-N, Q27268631, 2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-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 | CCCCCCCCCCC)C)))))C)))))CCCCC)CCccO6)cccc6)O))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of rice. eta-Tocopherol is found in cereals and cereal products. |
| Scaffold Graph Node Level | C1CCC2OCCCC2C1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,7-dimethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-ol |
| Class | Prenol lipids |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 10.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H46O2 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCCO2 |
| Inchi Key | PZZKGQBMBVYPGR-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 12.0 |
| State | Solid |
| Synonyms | 7-Methyltocol, Η-tocopherol, 7-methyltocol |
| Esol Class | Poorly soluble |
| Functional Groups | cO, cOC |
| Compound Name | eta-Tocopherol |
| Kingdom | Organic compounds |
| Exact Mass | 402.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.35 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 402.7 |
| 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 |
| Inchi | InChI=1S/C27H46O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)23(5)18-26(24)29-27/h18-22,28H,7-17H2,1-6H3 |
| Smiles | CC1=CC2=C(CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C=C1O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Diterpenoids |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Calendula Officinalis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279