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CHEBI:169294 - 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 IDCHEBI:169294
ChEBI Name12,16-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
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC19H14O7
Net Charge0
Average Mass354.314
Monoisotopic Mass354.07395
SMILESCOc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC1OC2OC2C41
InChIInChI=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
InChIKeyGMYFIKPSVLNBCK-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
Roles Classification
Biological Role:
mycotoxin  Poisonous substance produced by fungi.
ChEBI Ontology
Outgoing Relation(s)
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
Manual XrefsDatabases
HMDB0128876HMDB
74886679ChemSpider