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CHEBI:146160 - ascofuranone(1−)

ChEBI IDCHEBI:146160
ChEBI Nameascofuranone(1−)
Stars
ASCII Nameascofuranone(1-)
DefinitionA phenolate anion that is the conjugate base of ascofuranone resulting from the deprotonation of the 4-hydroxy group. Major species at pH 7.3.
Last Modified16 July 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H28ClO5
Net Charge-1
Average Mass419.925
Monoisotopic Mass419.16308
SMILES[H]C(=O)c1c(C)c(Cl)c([O-])c(C/C=C(\C)CC/C=C(\C)[C@]2([H])CC(=O)C(C)(C)O2)c1O
InChIInChI=1S/C23H29ClO5/c1-13(7-6-8-14(2)18-11-19(26)23(4,5)29-18)9-10-16-21(27)17(12-25)15(3)20(24)22(16)28/h8-9,12,18,27-28H,6-7,10-11H2,1-5H3/p-1/b13-9+,14-8+/t18-/m0/s1
InChIKeyVGYPZLGWVQQOST-JUERRSSISA-M
ChEBI Ontology
Outgoing Relation(s)
ascofuranone(1−) (CHEBI:146160) is a phenolate anion (CHEBI:50525)
ascofuranone(1−) (CHEBI:146160) is conjugate base of ascofuranone (CHEBI:156148)
Incoming Relation(s)
ascofuranone (CHEBI:156148) is conjugate acid of ascofuranone(1−) (CHEBI:146160)
IUPAC Name 
2-chloro-6-{(2E,6E)-7-[(2S)-5,5-dimethyl-4-oxotetrahydrofuran-2-yl]-3-methylocta-2,6-dien-1-yl}-4-formyl-5-hydroxy-3-methylphenolate
Synonym  Source
ascofuranone anionChEBI
UniProt Name  Source
ascofuranoneUniProt
Citations