1.0 2011-09-21 01:51:30 UTC 2018-05-28 18:38:24 UTC FDB029192 9'-Carboxy-gamma-chromanol 9'-Carboxy-gama-tocopherol is a dehydrogenation carboxylate product of 9'-hydroxy-r-tocopherol by an unidentified microsomal enzyme(s) probably via an aldehyde intermediate r-Tocopherol provides different antioxidant activities in food and in-vitro studies and showed higher activity in trapping lipophilic electrophiles and reactive nitrogen and oxygen species. From the metabolism end product, only that of r-tocopherol (2,7,8-trimethyl-2-(b-carboxyethyl)-6-hydroxychroman), but not that of a-tocopherol, was identified to provide natriuretic activity. Only the r-tocopherol plasma level served as biomarker for cancer and cardiovascular risk. [HMDB] 2,7,8-Trimethyl-2-(8'-carboxy-4'-methylnonyl)-6-chromanol 2,7,8-Trimethyl-2-(8'-carboxy-4'-methylnonyl)-6-hydroxychroman 9'-Carboxy-gamma-tocopherol C23H36O4 376.5295 376.26135964 (2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid (2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid 1215088-64-4 C[C@@H](CCC[C@@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1 ODQOKHVJIYTOQE-NXHTTZLHSA-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 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers 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 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 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 Solid logp 5.61 ALOGPS logs -5.64 ALOGPS solubility 8.54e-04 g/l ALOGPS logp 6.86 ChemAxon pka_strongest_acidic 5 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (2R,6S)-9-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-2,6-dimethylnonanoic acid ChemAxon average_mass 376.5295 ChemAxon mono_mass 376.26135964 ChemAxon smiles C[C@@H](CCC[C@@H](C)C(O)=O)CCC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 ChemAxon formula C23H36O4 ChemAxon inchi InChI=1S/C23H36O4/c1-15(8-6-10-16(2)22(25)26)9-7-12-23(5)13-11-19-14-20(24)17(3)18(4)21(19)27-23/h14-16,24H,6-13H2,1-5H3,(H,25,26)/t15-,16+,23+/m0/s1 ChemAxon inchikey ODQOKHVJIYTOQE-NXHTTZLHSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 109.07 ChemAxon polarizability 45.01 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 25952 Specdb::CMs 40009 Specdb::MsMs 323488 Specdb::MsMs 323489 Specdb::MsMs 323490 Specdb::MsMs 371653 Specdb::MsMs 371654 Specdb::MsMs 371655 HMDB12868