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CHEBI:169396 - 8,16-dihydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-3,13-dioxapentacyclo[10.7.1.0?,??.0?,?.0??,??]icosa-2(10),4,6,8,14(19),15,17-heptaen-11-one

ChEBI IDCHEBI:169396
ChEBI Name8,16-dihydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-3,13-dioxapentacyclo[10.7.1.0?,??.0?,?.0??,??]icosa-2(10),4,6,8,14(19),15,17-heptaen-11-one
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H18O7
Net Charge0
Average Mass454.434
Monoisotopic Mass454.10525
SMILESCC12CC(c3ccc(O)cc3O1)c1oc3cc(-c4cc5ccc(O)cc5o4)cc(O)c3c1C2=O
InChIInChI=1S/C27H18O7/c1-27-11-17(16-5-4-15(29)10-21(16)34-27)25-24(26(27)31)23-18(30)6-13(8-22(23)33-25)19-7-12-2-3-14(28)9-20(12)32-19/h2-10,17,28-30H,11H2,1H3
InChIKeyQDEGKDIGGJFDLM-UHFFFAOYSA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
8,16-dihydroxy-6-(6-hydroxy-1-benzofuran-2-yl)-12-methyl-3,13-dioxapentacyclo[10.7.1.0?,??.0?,?.0??,??]icosa-2(10),4,6,8,14(19),15,17-heptaen-11-one (CHEBI:169396) is a benzofurans (CHEBI:35259)
IUPAC Name 
8,16-dihydroxy-6-(6-hydroxy-1-benzouran-2-yl)-12-methyl-3,13-dioxapentacyclo[10.7.1.02,10.04,9.014,19]icosa-2(10),4,6,8,14(19),15,17-heptaen-11-one
Manual XrefsDatabases
HMDB0137763HMDB
10401481ChemSpider