Identification Common Name Obacunone 17-O-beta-D-glucoside Class Small Molecule Description Not Available Contaminant Sources Contaminant Type Not Available Chemical Structure Synonyms Value Source 9-[(Furan-3-yl)({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylate Generator Obacunone 17-O-b-D-glucoside Generator Obacunone 17-O-β-D-glucoside Generator
Chemical Formula C32 H42 O13 Average Molecular Mass 634.668 g/mol Monoisotopic Mass 634.263 g/mol CAS Registry Number Not Available IUPAC Name 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-5,5a,6,7,7a,9,10,11,11a,11b-decahydro-3H-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid Traditional Name 9-[furan-3-yl({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})methyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxo-6,10,11,11a-tetrahydro-5aH-spiro[naphtho[2,1-c]oxepine-8,2'-oxirane]-3'-carboxylic acid SMILES CC1(CCC2C3(C)C=CC(=O)OC(C)(C)C3CC(=O)C2(C)C11OC1C(O)=O)C(OC1OC(CO)C(O)C(O)C1O)C1=COC=C1 InChI Identifier InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40) InChI Key MXZVBPOYCKIXHN-UHFFFAOYSA-N Chemical Taxonomy Description belongs to the class of organic compounds known as limonoids. These are highly oxygenated, modified terpenoids with a prototypical structure either containing or derived from a precursor with a 4,4,8-trimethyl-17-furanylsteroid skeleton. All naturally occurring citrus limonoids contain a furan ring attached to the D-ring, at C-17, as well as oxygen containing functional groups at C-3, C-4, C-7, C-16 and C-17. Kingdom Organic compounds Super Class Lipids and lipid-like molecules Class Prenol lipids Sub Class Triterpenoids Direct Parent Limonoids Alternative Parents Substituents Limonoid skeleton
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Monosaccharide
Oxane
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Furan
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Ketone
Lactone
Oxacycle
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Acetal
Oxirane
Ether
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Organooxygen compound
Alcohol
Hydrocarbon derivative
Aromatic heteropolycyclic compound Molecular Framework Aromatic heteropolycyclic compounds External Descriptors Not Available 
