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CHEBI:140232 - sordaricin(1−)

ChEBI IDCHEBI:140232
ChEBI Namesordaricin(1−)
Stars
ASCII Namesordaricin(1-)
DefinitionA 3-oxo monocarboxylic acid anion that is the conjugate base of sordaricin, arising from deprotonation of the carboxy group; major species at pH 7.3.
Last Modified1 March 2018
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC20H27O4
Net Charge-1
Average Mass331.432
Monoisotopic Mass331.19148
SMILES[H][C@@]12CC[C@@H](C)[C@@]1([H])C[C@@]1(CO)[C@]3(C(=O)[O-])C(C(C)C)=C[C@@]1([H])C[C@]23C=O
InChIInChI=1S/C20H28O4/c1-11(2)16-6-13-7-19(10-22)15-5-4-12(3)14(15)8-18(13,9-21)20(16,19)17(23)24/h6,10-15,21H,4-5,7-9H2,1-3H3,(H,23,24)/p-1/t12-,13+,14-,15-,18+,19+,20-/m1/s1
InChIKeyQIMCUSGGYZHVEF-VULLPXFTSA-M
ChEBI Ontology
Outgoing Relation(s)
sordaricin(1−) (CHEBI:140232) is a 3-oxo monocarboxylic acid anion (CHEBI:35973)
sordaricin(1−) (CHEBI:140232) is a hydroxy monocarboxylic acid anion (CHEBI:36059)
sordaricin(1−) (CHEBI:140232) is conjugate base of sordaricin (CHEBI:140259)
Incoming Relation(s)
sordaricin (CHEBI:140259) is conjugate acid of sordaricin(1−) (CHEBI:140232)
IUPAC Name 
(1R,3aR,4S,4aR,7R,7aR,8aS)-4-formyl-8a-(hydroxymethyl)-7-methyl-3-(propan-2-yl)-4,4a,5,6,7,7a,8,8a-octahydro-1,4-methano-s-indacene-3a(1H)-carboxylate
UniProt Name  Source
sordaricinUniProt
Manual XrefsDatabases
CPD-20460MetaCyc
Citations