1.02010-04-08 22:13:04 UTC2019-11-26 03:14:48 UTCFDB017401Isolimonic acidConstituent of Citrus subspecies Isolimonic acid is found in citrus.C26H34O10506.5422506.215197308(3'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(R)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid(3'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(R)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxo-hexahydrospiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acidCC1(C)OC[C@]2(C(O)CC(O)=O)C1CC(=O)[C@]1(C)C2CC[C@@](C)([C@@H](O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=OInChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1JSDNZHXBKWCZDG-RWQHKGFASA-Nlogp1.79logs-3.23solubility2.99e-01 g/llogp1.13pka_strongest_acidic3.73pka_strongest_basic-3.1iupac(3'S,5aR,6R,7S,9bR)-9b-(2-carboxy-1-hydroxyethyl)-7-[(R)-furan-3-yl(hydroxy)methyl]-3,3,5a,7-tetramethyl-5-oxo-decahydro-1H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acidaverage_mass506.5422mono_mass506.215197308smilesCC1(C)OC[C@]2(C(O)CC(O)=O)C1CC(=O)[C@]1(C)C2CC[C@@](C)([C@@H](O)C2=COC=C2)[C@@]11O[C@@H]1C(O)=OformulaC26H34O10inchiInChI=1S/C26H34O10/c1-22(2)15-9-16(27)24(4)14(25(15,12-35-22)17(28)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14?,15?,17?,19-,20+,23-,24-,25+,26+/m0/s1inchikeyJSDNZHXBKWCZDG-RWQHKGFASA-Npolar_surface_area167.03refractivity121.7polarizability50.86rotatable_bond_count6acceptor_count9donor_count4physiological_charge-2formal_charge0Specdb::CMs14185Specdb::CMs45710Specdb::MsMs53040Specdb::MsMs53041Specdb::MsMs53042Specdb::MsMs119028Specdb::MsMs119029Specdb::MsMs119030Specdb::MsMs2678222Specdb::MsMs2678223Specdb::MsMs2678224Specdb::MsMs3029969Specdb::MsMs3029970Specdb::MsMs3029971HMDB38170#<Reference:0x00005556762c45a8>CitrusUnknowngeneric