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CHEBI:234050 - madecassate

ChEBI IDCHEBI:234050
ChEBI Namemadecassate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of madecassic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3.
Last Modified28 April 2025
SubmitterElisabeth Coudert
DownloadsMolfile
FormulaC30H47O6
Net Charge-1
Average Mass503.700
Monoisotopic Mass503.33781
SMILES[H][C@]12CC=C3[C@@](C)(CC[C@@]4(C(=O)[O-])CC[C@@H](C)[C@H](C)[C@@]34[H])[C@]1(C)C[C@@H](O)[C@]1([H])[C@]2(C)C[C@@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C30H48O6/c1-16-9-10-30(25(35)36)12-11-28(5)18(22(30)17(16)2)7-8-21-26(3)13-20(33)24(34)27(4,15-31)23(26)19(32)14-29(21,28)6/h7,16-17,19-24,31-34H,8-15H2,1-6H3,(H,35,36)/p-1/t16-,17+,19-,20-,21-,22+,23-,24+,26-,27+,28-,29-,30+/m1/s1
InChIKeyPRAUVHZJPXOEIF-AOLYGAPISA-M
ChEBI Ontology
Outgoing Relation(s)
madecassate (CHEBI:234050) is a monocarboxylic acid anion (CHEBI:35757)
madecassate (CHEBI:234050) is conjugate base of madecassic acid (CHEBI:73058)
Incoming Relation(s)
madecassic acid (CHEBI:73058) is conjugate acid of madecassate (CHEBI:234050)
IUPAC Name 
2α,3β,6β,23-tetrahydroxyurs-12-en-28-oate
Synonyms  Source
madecassic acid(1−)ChEBI
madecassic acid anionChEBI
brahmic acid anionChEBI
brahmic acid(1−)ChEBI
UniProt Name  Source
madecassateUniProt
Citations