1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:43 UTC FDB018104 Peltatol C Constituent of Pothomorphe peltata (Piperaceae). Peltatol C is found in herbs and spices. C42H58O4 626.9075 626.433510344 3-{2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 3-{2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 140872-96-4 CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)C=C1 InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22- IIXXCYMHCAOUOF-RWHGWQAQSA-N belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. Lignans, neolignans and related compounds Organic compounds Lignans, neolignans and related compounds Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Catechols Diarylethers Diphenylethers Hydrocarbon derivatives Phenol ethers Phenoxy compounds Sesquiterpenoids 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Catechol Diaryl ether Diphenylether Ether Farsesane sesquiterpenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Oxyneolignan skeleton Phenol Phenol ether Phenoxy compound Sesquiterpenoid logp 8.79 ALOGPS logs -5.87 ALOGPS solubility 8.54e-04 g/l ALOGPS logp 12.57 ChemAxon pka_strongest_acidic 6.85 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-{2-hydroxy-4-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenoxy}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol ChemAxon average_mass 626.9075 ChemAxon mono_mass 626.433510344 ChemAxon smiles CC(C)=CCC\C(C)=C\CCC(C)(C=C)C1=CC(O)=C(OC2=CC(=CC(O)=C2O)C(C)(CC\C=C(\C)CCC=C(C)C)C=C)C=C1 ChemAxon formula C42H58O4 ChemAxon inchi InChI=1S/C42H58O4/c1-11-41(9,25-15-21-32(7)19-13-17-30(3)4)34-23-24-38(36(43)27-34)46-39-29-35(28-37(44)40(39)45)42(10,12-2)26-16-22-33(8)20-14-18-31(5)6/h11-12,17-18,21-24,27-29,43-45H,1-2,13-16,19-20,25-26H2,3-10H3/b32-21+,33-22- ChemAxon inchikey IIXXCYMHCAOUOF-RWHGWQAQSA-N ChemAxon polar_surface_area 69.92 ChemAxon refractivity 200.07 ChemAxon polarizability 76.18 ChemAxon rotatable_bond_count 18 ChemAxon acceptor_count 3 ChemAxon donor_count 3 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22754 Specdb::CMs 45989 Specdb::CMs 571682 Specdb::CMs 571683 Specdb::CMs 571684 Specdb::CMs 571685 Specdb::CMs 571686 Specdb::CMs 571687 Specdb::CMs 571688 Specdb::CMs 571689 Specdb::CMs 571690 Specdb::CMs 571691 Specdb::CMs 571692 Specdb::CMs 571693 Specdb::CMs 793111 Specdb::MsMs 92019 Specdb::MsMs 92020 Specdb::MsMs 92021 Specdb::MsMs 155556 Specdb::MsMs 155557 Specdb::MsMs 155558 Specdb::MsMs 2691953 Specdb::MsMs 2691954 Specdb::MsMs 2691955 Specdb::MsMs 2990009 Specdb::MsMs 2990010 Specdb::MsMs 2990011 HMDB38699 #<Reference:0x000055ce32407d00> Herbs and Spices Unknown generic