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CHEBI:138946 - cochalate

ChEBI IDCHEBI:138946
ChEBI Namecochalate
Stars
DefinitionA monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3.
Last Modified4 December 2017
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC30H47O4
Net Charge-1
Average Mass471.702
Monoisotopic Mass471.34798
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(C)(C)[C@@H](O)CC[C@]21C
InChIInChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/p-1/t19-,20-,21+,22-,23-,27-,28+,29+,30+/m0/s1
InChIKeyYKOPWPOFWMYZJZ-FMMUPTMQSA-M
Species of MetaboliteComponentSourceComments
Myrtillocactus cochal (ncbitaxon:867465) - Article (J. Am. Chem. Soc., 1955, 77, 3579)
ChEBI Ontology
Outgoing Relation(s)
cochalate (CHEBI:138946) is a monocarboxylic acid anion (CHEBI:35757)
cochalate (CHEBI:138946) is conjugate base of cochalic acid (CHEBI:139215)
Incoming Relation(s)
cochalic acid (CHEBI:139215) is conjugate acid of cochalate (CHEBI:138946)
IUPAC Name 
3β,16β-dihydroxyolean-12-en-28-oate
UniProt Name  Source
cochalateUniProt
Manual XrefsDatabases
CPD-20243MetaCyc
Citations