12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.0?,??.0?,?.0?,?.0??,??]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one (CHEBI:169294)

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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	12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.0?,??.0?,?.0?,?.0??,??]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one

ChEBI ID	CHEBI:169294

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

Submitter	MetaboLights

Supplier Information

Download	Molfile XML SDF

Formula

C19H14O7

Net Charge

Average Mass

354.314

Monoisotopic Mass

354.07395

InChI

InChI=1S/C19H14O7/c1-21-7-4-3-5-8-11(7)15(20)13-9(22-2)6-10-12(16(13)23-8)14-17-19(25-17)26-18(14)24-10/h3-6,14,17-19H,1-2H3

InChIKey

GMYFIKPSVLNBCK-UHFFFAOYSA-N

SMILES

O1C2C3C(OC12)OC=4C3=C5OC6=C(C(=O)C5=C(OC)C4)C(OC)=CC=C6

Metabolite of Species	Details
Malus domestica (NCBI:txid3750)	Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study

Roles Classification
Biological Role(s):	mycotoxin Poisonous substance produced by fungi. (via sterigmatocystins )

ChEBI Ontology
Outgoing	12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.0?,??.0?,?.0?,?.0??,??]henicosa-1(13),2(10),11,15,17,19-hexaen-14-one (CHEBI:169294) is a sterigmatocystins (CHEBI:26759)

IUPAC Name

12,16-dimethoxy-5,7,9,21-tetraoxahexacyclo[11.8.0.02,10.03,8.04,6.015,20]henicosa-1,10,12,15(20),16,18-hexaen-14-one