Identification Common Name Oenotherin Class Small Molecule Description Oenotherin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Oenotherin can be found in evening primrose, which makes oenotherin a potential biomarker for the consumption of this food product. Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Not Available Chemical Formula C102 H72 O67 Average Molecular Mass 2369.623 g/mol Monoisotopic Mass 2368.223 g/mol CAS Registry Number Not Available IUPAC Name (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate Traditional Name (10R,11S,12R,15R)-3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(23),2,4,6,19,21-hexaen-12-yl 2-{[(11R,12S,13R,14R,25S,39R,42R,59R,60S)-4,5,6,24,24,25,28,32,33,34,40,49,50,53,54,65-hexadecahydroxy-9,17,23,37,45,57,62-heptaoxo-12,60-bis(3,4,5-trihydroxybenzoyloxy)-2,10,16,26,30,38,41,44,58,63,64-undecaoxadodecacyclo[37.15.6.2¹¹,¹⁴.2¹³,²¹.1¹⁸,²⁹.0³,⁸.0¹⁹,²⁷.0²⁰,²⁵.0³¹,³⁶.0⁴²,⁵⁹.0⁴⁶,⁵¹.0⁵²,⁵⁶]pentahexaconta-1(54),3,5,7,18(61),19(27),21,28,31,33,35,46,48,50,52,55-hexadecaen-48-yl]oxy}-3,4,5-trihydroxybenzoate SMILES OC1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1OC1=C(O)C(O)=C2C(=C1)C(=O)OC[C@H]1OC(O)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C5=C6C7C(=CC(=O)C(O)(O)[C@@]7(O)O5)C(=O)O[C@@H]5[C@@H](COC(=O)C6=C4)OC(O)[C@H](OC(=O)C4=CC(O)=C(O)C(O)=C4OC4=C(O)C(O)=C2C(=C4)C(=O)O[C@H]1[C@@H]3OC(=O)C1=CC(O)=C(O)C(O)=C1)[C@H]5OC(=O)C1=CC(O)=C(O)C(O)=C1 InChI Identifier InChI=1S/C102H72O67/c103-31-1-19(2-32(104)55(31)115)86(133)163-80-76-45(16-151-89(136)22-7-37(109)58(118)66(126)49(22)50-23(92(139)160-76)8-38(110)59(119)67(50)127)157-98(145)83(80)166-95(142)28-9-39(111)60(120)70(130)73(28)154-42-12-24-51(68(128)63(42)123)52-25-13-43(64(124)69(52)129)155-74-29(10-40(112)61(121)71(74)131)96(143)168-85-82(165-88(135)21-5-35(107)57(117)36(108)6-21)78-47(159-100(85)147)18-153-91(138)26-14-44(65(125)79-53(26)54-27(94(141)162-78)15-48(114)101(148,149)102(54,150)169-79)156-75-30(11-41(113)62(122)72(75)132)97(144)167-84-81(164-87(134)20-3-33(105)56(116)34(106)4-20)77(161-93(25)140)46(158-99(84)146)17-152-90(24)137/h1-15,45-47,54,76-78,80-85,98-100,103-113,115-132,145-150H,16-18H2/t45-,46-,47-,54?,76-,77-,78-,80+,81+,82+,83-,84-,85-,98?,99?,100?,102+/m1/s1 InChI Key RDGXVBJDIDOODN-DKGFRMGKSA-N 
