1.0 2010-04-08 22:13:30 UTC 2019-11-26 03:15:43 UTC FDB018106 Peltatol A Constituent of Pothomorphe peltata. Peltatol A is found in herbs and spices. C42H58O4 626.9075 626.433510344 3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol 140872-94-2 CC(C)=CCC\C(C)=C/CCC(C)(C=C)C1=CC(=C(O)C(O)=C1)C1=C(O)C(O)=CC(=C1)C(C)(CC\C=C(/C)CCC=C(C)C)C=C InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+ FBBLBOYXADGJGC-MXEGIGMXSA-N belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Sesquiterpenoids Organic compounds Lipids and lipid-like molecules Prenol lipids Sesquiterpenoids Aromatic homomonocyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Biphenols Biphenyls and derivatives Catechols Hydrocarbon derivatives Organooxygen compounds 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Aromatic homomonocyclic compound Benzenoid Biphenol Biphenyl Catechol Farsesane sesquiterpenoid Hydrocarbon derivative Monocyclic benzene moiety Organic oxygen compound Organooxygen compound Phenol Sesquiterpenoid logp 8.30 ALOGPS logs -5.60 ALOGPS solubility 1.59e-03 g/l ALOGPS logp 12.42 ChemAxon pka_strongest_acidic 8.62 ChemAxon pka_strongest_basic -6.3 ChemAxon iupac 3-{2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl}-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(=C(O)C(O)=C1)C1=C(O)C(O)=CC(=C1)C(C)(CC\C=C(/C)CCC=C(C)C)C=C ChemAxon formula C42H58O4 ChemAxon inchi InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+ ChemAxon inchikey FBBLBOYXADGJGC-MXEGIGMXSA-N ChemAxon polar_surface_area 80.92 ChemAxon refractivity 200.95 ChemAxon polarizability 76.41 ChemAxon rotatable_bond_count 17 ChemAxon acceptor_count 4 ChemAxon donor_count 4 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 87690 Specdb::MsMs 87691 Specdb::MsMs 87692 Specdb::MsMs 150249 Specdb::MsMs 150250 Specdb::MsMs 150251 Specdb::MsMs 2668900 Specdb::MsMs 2668901 Specdb::MsMs 2668902 Specdb::MsMs 3013778 Specdb::MsMs 3013779 Specdb::MsMs 3013780 Specdb::CMs 21190 Specdb::CMs 45991 Specdb::CMs 571706 Specdb::CMs 571707 Specdb::CMs 571708 Specdb::CMs 571709 Specdb::CMs 571710 Specdb::CMs 571711 Specdb::CMs 571712 Specdb::CMs 571713 Specdb::CMs 571714 Specdb::CMs 571715 Specdb::CMs 571716 Specdb::CMs 571717 Specdb::CMs 571718 Specdb::CMs 571719 Specdb::CMs 571720 Specdb::CMs 571721 Specdb::CMs 571722 Specdb::CMs 571723 Specdb::CMs 571724 Specdb::CMs 571725 Specdb::CMs 571726 Specdb::CMs 571727 Specdb::CMs 571728 HMDB38701 #<Reference:0x000055ce307572c8> Herbs and Spices Unknown generic