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CHEBI:79035 - monacolin J carboxylate

ChEBI IDCHEBI:79035
ChEBI Namemonacolin J carboxylate
Stars
DefinitionA hydroxy monocarboxylic acid anion that is the conjugate base of monacolin J acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.
Last Modified17 September 2014
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC19H29O5
Net Charge-1
Average Mass337.436
Monoisotopic Mass337.20205
SMILES[H][C@@]12C(=C[C@H](C)C[C@@H]1O)C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(=O)[O-]
InChIInChI=1S/C19H30O5/c1-11-7-13-4-3-12(2)16(19(13)17(22)8-11)6-5-14(20)9-15(21)10-18(23)24/h3-4,7,11-12,14-17,19-22H,5-6,8-10H2,1-2H3,(H,23,24)/p-1/t11-,12-,14+,15+,16-,17-,19-/m0/s1
InChIKeyFJQFRDAWQRBFCG-IRUSZSJRSA-M
ChEBI Ontology
Outgoing Relation(s)
monacolin J carboxylate (CHEBI:79035) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
monacolin J carboxylate (CHEBI:79035) is conjugate base of monacolin J acid (CHEBI:82971)
Incoming Relation(s)
monacolin J acid (CHEBI:82971) is conjugate acid of monacolin J carboxylate (CHEBI:79035)
IUPAC Name 
(3R,5R)-3,5-dihydroxy-7-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoate
Synonym  Source
monacolin J acid(1−)ChEBI
UniProt Name  Source
monacolin J carboxylateUniProt
Citations