1.0 2010-04-08 22:05:28 UTC 2025-11-18 22:39:11 UTC FDB002660 Isomorellic acid From Garcinia morella (batuan). Isomorellic acid is found in herbs and spices and fruits. Isomorellic acid C33H36O8 560.6341 560.241018128 (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10- COVMVPHACFXMAX-YVLHZVERSA-N belongs to the class of organic compounds known as pyranoxanthones. These are organic aromatic compounds containing a pyran or a hydrogenated derivative fused to a xanthone ring system. Pyranoxanthones Organic compounds Organoheterocyclic compounds Benzopyrans 1-benzopyrans Aromatic heteropolycyclic compounds 2,2-dimethyl-1-benzopyrans Alkyl aryl ethers Aromatic monoterpenoids Aryl ketones Benzenoids Carboxylic acids Chromones Cyclohexenones Dialkyl ethers Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Oxepanes Pyranochromenes Tetrahydrofurans Vinylogous acids 2,2-dimethyl-1-benzopyran Alkyl aryl ether Aromatic heteropolycyclic compound Aromatic monoterpenoid Aryl ketone Benzenoid Carbonyl group Carboxylic acid Carboxylic acid derivative Chromone Cyclohexenone Dialkyl ether Ether Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Monoterpenoid Organic oxide Organic oxygen compound Organooxygen compound Oxacycle Oxepane Pyranochromene Pyranoxanthone Tetrahydrofuran Vinylogous acid logp 4.62 ALOGPS logs -5.58 ALOGPS solubility 1.47e-03 g/l ALOGPS logp 6.05 ChemAxon pka_strongest_acidic 3.76 ChemAxon pka_strongest_basic -4 ChemAxon iupac (2Z)-4-[12-hydroxy-8,8,21,21-tetramethyl-5-(3-methylbut-2-en-1-yl)-14,18-dioxo-3,7,20-trioxahexacyclo[15.4.1.0²,¹⁵.0²,¹⁹.0⁴,¹³.0⁶,¹¹]docosa-4,6(11),9,12,15-pentaen-19-yl]-2-methylbut-2-enoic acid ChemAxon average_mass 560.6341 ChemAxon mono_mass 560.241018128 ChemAxon smiles CC(C)=CCC1=C2OC34C5CC(C=C3C(=O)C2=C(O)C2=C1OC(C)(C)C=C2)C(=O)C4(C\C=C(\C)C(O)=O)OC5(C)C ChemAxon formula C33H36O8 ChemAxon inchi InChI=1S/C33H36O8/c1-16(2)8-9-20-26-19(11-12-30(4,5)39-26)24(34)23-25(35)21-14-18-15-22-31(6,7)41-32(28(18)36,13-10-17(3)29(37)38)33(21,22)40-27(20)23/h8,10-12,14,18,22,34H,9,13,15H2,1-7H3,(H,37,38)/b17-10- ChemAxon inchikey COVMVPHACFXMAX-YVLHZVERSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 155.44 ChemAxon polarizability 59.78 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 8 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 18123 Specdb::CMs 42122 Specdb::CMs 281997 Specdb::CMs 346662 Specdb::CMs 346663 Specdb::CMs 346664 Specdb::CMs 346665 Specdb::CMs 346666 Specdb::CMs 346667 Specdb::CMs 346668 Specdb::CMs 346669 Specdb::CMs 346670 Specdb::CMs 346671 Specdb::CMs 346672 Specdb::MsMs 67062 Specdb::MsMs 67063 Specdb::MsMs 67064 Specdb::MsMs 124788 Specdb::MsMs 124789 Specdb::MsMs 124790 Specdb::MsMs 2365540 Specdb::MsMs 2365541 Specdb::MsMs 2365542 Specdb::MsMs 2596774 Specdb::MsMs 2596775 Specdb::MsMs 2596776 HMDB0030734 Fruits Unknown generic Herbs and Spices Unknown generic