Pestalachloride C (CHEBI:202522)

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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	Pestalachloride C

ChEBI ID	CHEBI:202522

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C21H20Cl2O5

Net Charge

Average Mass

423.290

Monoisotopic Mass

422.06878

InChI

InChI=1S/C21H20Cl2O5/c1-8-17(22)19(27-4)16-15-11(21(2,3)28-20(16)18(8)23)5-9-12(25)6-13(26)10(7-24)14(9)15/h6-7,11,15,25-26H,5H2,1-4H3/t11-,15+/m0/s1

InChIKey

ANCGXXHYXGKUAF-XHDPSFHLSA-N

SMILES

ClC1=C2OC([C@H]3CC=4C([C@@H]3C2=C(OC)C(=C1C)Cl)=C(C(O)=CC4O)C=O)(C)C

Metabolite of Species	Details
Pestalotiopsis adusta (NCBI:txid173179)	See: PubMed

ChEBI Ontology
Outgoing	Pestalachloride C (CHEBI:202522) is a 1-benzopyran (CHEBI:38443)

IUPAC Name

(6aS,11bR)-2,4-dichloro-8,10-dihydroxy-1-methoxy-3,6,6-trimethyl-7,11b-dihydro-6aH-indeno[2,1-c]chromene-11-carbaldehyde