1.0 2020-03-10 16:58:37 UTC 2020-04-22 18:55:05 UTC BMDB0095944 BMDB95944 11'-Carboxy-gamma-tocotrienol 11'-Carboxy-g-tocotrienol 11'-Carboxy-γ-tocotrienol gamma-CDMD(En)(2)HC (4E,8E)-11-[(2R)-6-Hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoate C25H36O4 400.5509 400.26135964 (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid C\C(CC\C=C(/C)CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1 QRIWRFHSVDRBRJ-LNRRRGPJSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Sesquiterpenoids 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Carbonyl compounds Carboxylic acids 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 1-hydroxy-2-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Branched fatty acid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane 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 Sesquiterpenoid Unsaturated fatty acid Aromatic heteropolycyclic compounds logp 5.54 ALOGPS logs -5.72 ALOGPS logp 6.69 ChemAxon pka_strongest_acidic 4.93 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac (4E,8E)-11-[(2R)-6-hydroxy-2,7,8-trimethyl-3,4-dihydro-2H-1-benzopyran-2-yl]-4,8-dimethylundeca-4,8-dienoic acid ChemAxon average_mass 400.5509 ChemAxon mono_mass 400.26135964 ChemAxon smiles C\C(CC\C=C(/C)CCC(O)=O)=C/CC[C@]1(C)CCC2=C(O1)C(C)=C(C)C(O)=C2 ChemAxon formula C25H36O4 ChemAxon inchi InChI=1S/C25H36O4/c1-17(8-6-9-18(2)11-12-23(27)28)10-7-14-25(5)15-13-21-16-22(26)19(3)20(4)24(21)29-25/h9-10,16,26H,6-8,11-15H2,1-5H3,(H,27,28)/b17-10+,18-9+/t25-/m1/s1 ChemAxon inchikey QRIWRFHSVDRBRJ-LNRRRGPJSA-N ChemAxon polar_surface_area 66.76 ChemAxon refractivity 119.95 ChemAxon polarizability 48.23 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 2 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 12389 Specdb::CMs 39944 Specdb::CMs 172522 Specdb::MsMs 293284 Specdb::MsMs 293285 Specdb::MsMs 293286 Specdb::MsMs 333727 Specdb::MsMs 333728 Specdb::MsMs 333729 Specdb::MsMs 2388677 Specdb::MsMs 2388678 Specdb::MsMs 2388679 Specdb::MsMs 2574523 Specdb::MsMs 2574524 Specdb::MsMs 2574525 30776619 FDB029111 53481454 175204