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CHEBI:205515 - Ascolactone B

ChEBI IDCHEBI:205515
ChEBI NameAscolactone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC15H16O7
Net Charge0
Average Mass308.286
Monoisotopic Mass308.08960
SMILESCC[C@@H](C)C(=O)[C@@]1(C)OC(=O)c2c1cc(O)c(C(=O)O)c2O
InChIInChI=1S/C15H16O7/c1-4-6(2)12(18)15(3)7-5-8(16)10(13(19)20)11(17)9(7)14(21)22-15/h5-6,16-17H,4H2,1-3H3,(H,19,20)/t6-,15+/m1/s1
InChIKeyFCHMCBIMXYENLT-BAHMLBHCSA-N
Species of MetaboliteComponentSourceComments
Ascochyta (ncbitaxon:5453) - PubMed (16729132)
Roles Classification
Chemical Role:
Bronsted acid  A molecular entity capable of donating a hydron to an acceptor (Brønsted base).
ChEBI Ontology
Outgoing Relation(s)
Ascolactone B (CHEBI:205515) is a 2-hydroxyisophthalic acid (CHEBI:19643)
IUPAC Name 
(1S)-4,6-dihydroxy-1-methyl-1-[(2R)-2-methylbutanoyl]-3-oxo-2-benzouran-5-carboxylic acid
Manual XrefsDatabases
9862851ChemSpider