1.0 2011-09-21 01:51:25 UTC 2015-07-21 06:59:39 UTC FDB029186 7'-Carboxy-alpha-tocotrienol 7'-Carboxy-alpha-tocotrienol is a dehydrogenation carboxylate product of 7'-hydroxy-a-tocotrienol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate Tocotrienols are members of the vitamin E family. An essential nutrient for the body, vitamin E is made up of four tocopherols (alpha, beta, gamma, delta) and four tocotrienols (alpha, beta, gamma, delta).Chemically, vitamin E is an antioxidant. One model for the function of vitamin E in the body is that it protects cell membranes, active enzyme sites, and DNA from free radical damage. Tocotrienols are natural compounds found in select vegetable oils, wheat germ, barley, saw palmetto, and certain types of nuts and grains. This variant of vitamin E only occur at very low levels in nature. While the majority of research on vitamin E has focused on alpha-tocopherol, studies into tocotrienols account for less than 1% of all research into vitamin E [HMDB] 2-(6-carboxy-4-methyl-(3E)-hexenyl)-6-hydroxy-2,5,7,8-tetramethylchroman alpha-CMHenHC C21H30O4 346.4605 346.214409448 (4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid (4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-4-methylhept-4-enoic acid C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1 UZOSSXSASNQFOI-FAKWYAOSSA-N belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position. 1-benzopyrans Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds Alkyl aryl ethers Benzenoids Carbonyl compounds Carboxylic acids Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Medium-chain fatty acids Methyl-branched fatty acids Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Unsaturated fatty acids 1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Medium-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Unsaturated fatty acid Solid logp 4.56 ALOGPS logs -4.94 ALOGPS solubility 3.98e-03 g/l ALOGPS logp 5.54 ChemAxon pka_strongest_acidic 4.6 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (4E)-7-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4-methylhept-4-enoic acid ChemAxon average_mass 346.4605 ChemAxon mono_mass 346.214409448 ChemAxon smiles C\C(CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C ChemAxon formula C21H30O4 ChemAxon inchi InChI=1S/C21H30O4/c1-13(8-9-18(22)23)7-6-11-21(5)12-10-17-16(4)19(24)14(2)15(3)20(17)25-21/h7,24H,6,8-12H2,1-5H3,(H,22,23)/b13-7+/t21-/m1/s1 ChemAxon inchikey UZOSSXSASNQFOI-FAKWYAOSSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 101.19 ChemAxon polarizability 40.6 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23005 Specdb::CMs 40003 Specdb::CMs 154819 Specdb::MsMs 317110 Specdb::MsMs 317111 Specdb::MsMs 317112 Specdb::MsMs 363511 Specdb::MsMs 363512 Specdb::MsMs 363513 Specdb::MsMs 2819904 Specdb::MsMs 2819905 Specdb::MsMs 2819906 Specdb::MsMs 2889454 Specdb::MsMs 2889455 Specdb::MsMs 2889456 HMDB12849