Ascolactone B (CHEBI:205515)

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.

ChEBI Name	Ascolactone B

ChEBI ID	CHEBI:205515

Stars	This entity has been manually annotated by a third party.

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C15H16O7

Net Charge

Average Mass

308.286

Monoisotopic Mass

308.08960

InChI

InChI=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

InChIKey

FCHMCBIMXYENLT-BAHMLBHCSA-N

SMILES

O=C1O[C@@](C(=O)[C@@H](CC)C)(C)C=2C1=C(O)C(=C(O)C2)C(=O)O

Metabolite of Species	Details
Ascochyta (NCBI:txid5453)	See: PubMed

Roles Classification
Chemical Role(s):	Bronsted acid A molecular entity capable of donating a hydron to an acceptor (Bronsted base). (via oxoacid )

ChEBI Ontology
Outgoing	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