Identification Common Name Limoni Class Small Molecule Description Contaminant Sources FooDB Chemicals
ToxCast & Tox21 Chemicals Contaminant Type Not Available Chemical Structure Synonyms Value Source 7,16-Dioxo-7,16-dideoxylimondiol ChEBI Citrolimonin ChEBI Dictamnolactone ChEBI Evodia fruit ChEBI Evodin ChEBI Limonoate D-ring-lactone ChEBI Limonoic acid 3,19:16,17-dilactone ChEBI Limonoic acid, di-delta-lactone ChEBI Obaculactone ChEBI Limonoic acid D-ring-lactone Generator Limonoate 3,19:16,17-dilactone Generator Limonoate, di-delta-lactone Generator Limonoate, di-δ-lactone Generator Limonoic acid, di-δ-lactone Generator
Chemical Formula C26 H30 O8 Average Molecular Mass 470.518 g/mol Monoisotopic Mass 470.194 g/mol CAS Registry Number 1180-71-8 IUPAC Name (1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.0²,⁷.0²,¹⁰.0¹⁴,¹⁶.0¹⁴,²⁰]docosane-5,12,17-trione Traditional Name limonin SMILES CC1(C)O[C@H]2CC(=O)OC[C@@]22[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](OC(=O)[C@H]3O[C@@]123)C1=COC=C1 InChI Identifier InChI=1S/C26H30O8/c1-22(2)15-9-16(27)24(4)14(25(15)12-31-18(28)10-17(25)33-22)5-7-23(3)19(13-6-8-30-11-13)32-21(29)20-26(23,24)34-20/h6,8,11,14-15,17,19-20H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 InChI Key KBDSLGBFQAGHBE-MSGMIQHVSA-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
Steroid lactone
11-oxosteroid
Oxosteroid
2-oxosteroid
Steroid
Naphthopyran
Naphthalene
Delta valerolactone
Dioxepane
1,4-dioxepane
Delta_valerolactone
Pyran
Oxane
Dicarboxylic acid or derivatives
Tetrahydrofuran
Heteroaromatic compound
Furan
Carboxylic acid ester
Lactone
Ketone
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Dialkyl ether
Oxirane
Ether
Organooxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteropolycyclic compound Molecular Framework Aromatic heteropolycyclic compounds External Descriptors 
