EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:167136 - quillate

ChEBI IDCHEBI:167136
ChEBI Namequillate
Stars
DefinitionA monocarboxylic acid anion that is the conjugate base of quillaic acid, resulting from the deprotonation of the carboxy group; Major species at pH 7.3.
Last Modified27 January 2021
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H45O5
Net Charge-1
Average Mass485.685
Monoisotopic Mass485.32725
SMILES[H][C@]12CC=C3[C@]4([H])CC(C)(C)CC[C@]4(C(=O)[O-])[C@H](O)C[C@@]3(C)[C@]1(C)CC[C@]1([H])[C@]2(C)CC[C@H](O)[C@@]1(C)C=O
InChIInChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/p-1/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
InChIKeyMQUFAARYGOUYEV-UAWZMHPWSA-M
ChEBI Ontology
Outgoing Relation(s)
quillate (CHEBI:167136) is a monocarboxylic acid anion (CHEBI:35757)
quillate (CHEBI:167136) is conjugate base of quillaic acid (CHEBI:8710)
Incoming Relation(s)
quillaic acid (CHEBI:8710) is conjugate acid of quillate (CHEBI:167136)
IUPAC Name 
3β,16α-dihydroxy-23-oxoolean-12-en-28-oate
Synonym  Source
quillaic acid anionChEBI
UniProt Name  Source
quillateUniProt
Citations