CHEBI:68649 - pentalenate

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ChEBI Name pentalenate ChEBI ID CHEBI:68649 Definition A hydroxy monocarboxylic acid anion that is the conjugate base of pentalenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Stars This entity has been manually annotated by the ChEBI Team. Submitter KAX 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 C15H21O3 Net Charge -1 Average Mass 249.32540 Monoisotopic Mass 249.14962 InChI InChI=1S/C15H22O3/c1-8-4-5-10-9(13(17)18)6-11-12(16)14(2,3)7-15(8,10)11/h6,8,10-12,16H,4-5,7H2,1-3H3,(H,17,18)/p-1/t8-,10+,11-,12-,15+/m1/s1 InChIKey WBLTVUMJMJIOGQ-YCGCYHNXSA-M SMILES [H][C@@]12CC[C@@H](C)[C@@]11CC(C)(C)[C@H](O)[C@@]1([H])C=C2C([O-])=O ChEBI Ontology Outgoing pentalenate (CHEBI:68649) is a hydroxy monocarboxylic acid anion (CHEBI:36059) pentalenate (CHEBI:68649) is conjugate base of pentalenic acid (CHEBI:68665) Incoming pentalenic acid (CHEBI:68665) is conjugate acid of pentalenate (CHEBI:68649) IUPAC Name (1R,3aR,5aS,6R,8aS)-6-hydroxy-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylate Synonym Source pentalenate UniProt Manual Xref Database CPDMETA-13643 MetaCyc View more database links Citation Type Source 21081950 PubMed citation SUBMITTER Last Modified 09 October 2012