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CHEBI:16419 - limonoic acid
| Formula | C26H34O10 |
| Net Charge | 0 |
| Average Mass | 506.548 |
| Monoisotopic Mass | 506.21520 |
| SMILES | [H][C@]12CC[C@@](C)([C@@H](O)c3ccoc3)[C@@]3(O[C@@H]3C(=O)O)[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)O[C@@]([H])(CC(=O)O)[C@]21CO |
| InChI | InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1 |
| InChIKey | WOJQWDNWUNSRTA-MSGMIQHVSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Brønsted base). |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| limonoic acid (CHEBI:16419) is a dicarboxylic acid (CHEBI:35692) |
| limonoic acid (CHEBI:16419) is a epoxide (CHEBI:32955) |
| limonoic acid (CHEBI:16419) is a furans (CHEBI:24129) |
| limonoic acid (CHEBI:16419) is a limonoid (CHEBI:39434) |
| limonoic acid (CHEBI:16419) is conjugate acid of limonoate(2−) (CHEBI:57763) |
| Incoming Relation(s) |
| limonoate(2−) (CHEBI:57763) is conjugate base of limonoic acid (CHEBI:16419) |
| IUPAC Name |
|---|
| (1S,3'S,3aR,5aR,6R,7S,9aR,9bR)-1-(carboxymethyl)-7-[(R)-3-furyl(hydroxy)methyl]-9b-(hydroxymethyl)-3,3,5a,7-tetramethyl-5-oxodecahydro-3H-spiro[naphtho[1,2-c]furan-6,2'-oxirane]-3'-carboxylic acid |
| Synonym | Source |
|---|---|
| Limonoate | KEGG COMPOUND |