CHEBI:17133 - deoxylimonoic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name deoxylimonoic acid
ChEBI ID CHEBI:17133
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:4415, CHEBI:14117, CHEBI:23632
Supplier Information
Download Molfile XML SDF
Formula C26H32O8
Net Charge 0
Average Mass 472.52748
Monoisotopic Mass 472.20972
InChI InChI=1S/C26H32O8/c1-14-16(5-7-25(4)17(14)9-22(30)33-23(25)15-6-8-31-12-15)26-13-32-21(29)11-19(26)34-24(2,3)18(26)10-20(27)28/h6,8,12,16,18-19,23H,5,7,9-11,13H2,1-4H3,(H,27,28)/t16-,18-,19-,23-,25+,26+/m0/s1
InChIKey NLNLACOJSWLNHE-DYNITIQCSA-N
SMILES [H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2
Roles Classification
Chemical Role(s): Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing deoxylimonoic acid (CHEBI:17133) has functional parent limonin (CHEBI:16226)
deoxylimonoic acid (CHEBI:17133) has role metabolite (CHEBI:25212)
deoxylimonoic acid (CHEBI:17133) is a furans (CHEBI:24129)
deoxylimonoic acid (CHEBI:17133) is a lactone (CHEBI:25000)
deoxylimonoic acid (CHEBI:17133) is a limonoid (CHEBI:39434)
deoxylimonoic acid (CHEBI:17133) is a monocarboxylic acid (CHEBI:25384)
deoxylimonoic acid (CHEBI:17133) is a organic heterobicyclic compound (CHEBI:27171)
deoxylimonoic acid (CHEBI:17133) is conjugate acid of deoxylimonoate (CHEBI:58024)
Incoming deoxylimonoate (CHEBI:58024) is conjugate base of deoxylimonoic acid (CHEBI:17133)
IUPAC Name
{(3R,3aR,7aS)-3a-[(1R,6S,8aR)-1-furan-3-yl-5,8a-dimethyl-3-oxo-3,4,6,7,8,8a-hexahydro-1H-isochromen-6-yl]-2,2-dimethyl-6-oxohexahydro-4H-furo[3,2-c]pyran-3-yl}acetic acid
Synonyms Sources
Deoxylimonate KEGG COMPOUND
Deoxylimonic acid KEGG COMPOUND
Manual Xref Database
C02027 KEGG COMPOUND
View more database links
Registry Number Type Source
35606-75-8 CAS Registry Number ChemIDplus
Last Modified
25 February 2013