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CHEBI:146157 - ascochlorin(1−)

ChEBI IDCHEBI:146157
ChEBI Nameascochlorin(1−)
Stars
ASCII Nameascochlorin(1-)
DefinitionA phenolate anion that is the conjugate base of ascochlorin resulting from the deprotonation of the 4-hydroxy group. Major species at pH 7.3.
Last Modified21 July 2020
SubmitterKristian Axelsen
DownloadsMolfile
FormulaC23H28ClO4
Net Charge-1
Average Mass403.926
Monoisotopic Mass403.16816
SMILES[H]C(=O)c1c(C)c(Cl)c([O-])c(C/C=C(C)/C=C/[C@@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c1O
InChIInChI=1S/C23H29ClO4/c1-13(10-11-23(5)14(2)7-9-19(26)16(23)4)6-8-17-21(27)18(12-25)15(3)20(24)22(17)28/h6,10-12,14,16,27-28H,7-9H2,1-5H3/p-1/b11-10+,13-6+/t14-,16+,23+/m1/s1
InChIKeySETVRSKZJJWOPA-FLDGXQSCSA-M
ChEBI Ontology
Outgoing Relation(s)
ascochlorin(1−) (CHEBI:146157) is a phenolate anion (CHEBI:50525)
ascochlorin(1−) (CHEBI:146157) is conjugate base of ascochlorin (CHEBI:156219)
Incoming Relation(s)
ascochlorin (CHEBI:156219) is conjugate acid of ascochlorin(1−) (CHEBI:146157)
IUPAC Name 
2-chloro-4-formyl-5-hydroxy-3-methyl-6-{(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dien-1-yl}phenolate
Synonyms  Source
(−)-ascochlorin(1−)ChEBI
ascochlorin anionChEBI
ilicicolin D(1−)ChEBI
antibiotic LL-Z1272γ(1−)ChEBI
UniProt Name  Source
ascochlorinUniProt
Citations