CHEBI:138946 - cochalate

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ChEBI Name cochalate ChEBI ID CHEBI:138946 Definition A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of cochalic acid. The major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter Kristian Axelsen Supplier Information Download Molfile XML SDF Find compounds which contain this structure Find compounds which resemble this structure Take structure to the Advanced Search Formula C30H47O4 Net Charge -1 Average Mass 471.693 Monoisotopic Mass 471.34798 InChI InChI=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 InChIKey YKOPWPOFWMYZJZ-FMMUPTMQSA-M SMILES [C@@]12(C([C@@]3(CC(CC[C@@]3([C@H](C1)O)C([O-])=O)(C)C)[H])=CC[C@]4([C@]2(CC[C@@]5([C@@]4(CC[C@@H](C5(C)C)O)C)[H])C)[H])C Metabolite of Species Details Myrtillocactus cochal (NCBI:txid867465) See: J. Am. Chem. Soc., 1955, 77, 3579 ChEBI Ontology Outgoing cochalate (CHEBI:138946) is a monocarboxylic acid anion (CHEBI:35757) cochalate (CHEBI:138946) is conjugate base of cochalic acid (CHEBI:139215) Incoming cochalic acid (CHEBI:139215) is conjugate acid of cochalate (CHEBI:138946) IUPAC Name 3β,16β-dihydroxyolean-12-en-28-oate Synonym Source cochalate UniProt Manual Xref Database CPD-20243 MetaCyc View more database links Citation Type Source 28371833 PubMed citation SUBMITTER Last Modified 04 December 2017