1.0 2011-09-21 01:50:26 UTC 2015-07-21 06:59:38 UTC FDB029122 13'-Carboxy-alpha-tocotrienol 13'-carboxy-alpha-tocotrienol is a dehydrogenation carboxylate product of 13'-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] 13AaTE C29H42O4 454.6414 454.308309832 (2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid (2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid C\C(CC\C=C(/C)C(O)=O)=C\CC\C(C)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C InChI=1S/C29H42O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1 CBMCFKYSTHHHCC-QZDMETRGSA-N belongs to the class of organic compounds known as tocotrienols. These are vitamin E derivatives containing an unsaturated trimethyltrideca-3,7,11-trien-1-yl chain attached to the carbon C6 atom of a benzopyran ring system. The differ from tocopherols that contain a saturated trimethyltridecyl chain. Tocotrienols Organic compounds Lipids and lipid-like molecules Prenol lipids Quinone and hydroquinone lipids Aromatic heteropolycyclic compounds 1-benzopyrans Alkyl aryl ethers Benzenoids Carbonyl compounds Carboxylic acids Diterpenoids Heterocyclic fatty acids Hydrocarbon derivatives Hydroxy fatty acids Long-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 Benzopyran Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane Diterpenoid Ether Fatty acid Fatty acyl Heterocyclic fatty acid Hydrocarbon derivative Hydroxy fatty acid Long-chain fatty acid Methyl-branched fatty acid Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Tocotrienol Unsaturated fatty acid Solid logp 6.43 ALOGPS logs -6.18 ALOGPS solubility 2.99e-04 g/l ALOGPS logp 8.48 ChemAxon pka_strongest_acidic 5.07 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2E,6Z,10Z)-13-[(2R)-6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic acid ChemAxon average_mass 454.6414 ChemAxon mono_mass 454.308309832 ChemAxon smiles C\C(CC\C=C(/C)C(O)=O)=C\CC\C(C)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2C ChemAxon formula C29H42O4 ChemAxon inchi InChI=1S/C29H42O4/c1-19(13-9-15-21(3)28(31)32)11-8-12-20(2)14-10-17-29(7)18-16-25-24(6)26(30)22(4)23(5)27(25)33-29/h11,14-15,30H,8-10,12-13,16-18H2,1-7H3,(H,31,32)/b19-11-,20-14-,21-15+/t29-/m1/s1 ChemAxon inchikey CBMCFKYSTHHHCC-QZDMETRGSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 139.64 ChemAxon polarizability 54.64 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22193 Specdb::CMs 39955 Specdb::CMs 162921 Specdb::MsMs 315268 Specdb::MsMs 315269 Specdb::MsMs 315270 Specdb::MsMs 361204 Specdb::MsMs 361205 Specdb::MsMs 361206 Specdb::MsMs 2405195 Specdb::MsMs 2405196 Specdb::MsMs 2405197 Specdb::MsMs 2530338 Specdb::MsMs 2530339 Specdb::MsMs 2530340 HMDB12556