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CHEBI:199957 - 8'-O-ethyl-beta-alectoronic acid

ChEBI IDCHEBI:199957
ChEBI Name8'-O-ethyl-beta-alectoronic acid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H36O9
Net Charge0
Average Mass540.609
Monoisotopic Mass540.23593
SMILESCCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c4c3C[C@@](CCCCC)(OCC)OC4=O)c2c(=O)o1
InChIInChI=1S/C30H36O9/c1-4-7-9-11-20-14-18-13-19(31)15-24(25(18)28(34)37-20)38-27-21-17-30(36-6-3,12-10-8-5-2)39-29(35)26(21)22(32)16-23(27)33/h13-16,31-33H,4-12,17H2,1-3H3/t30-/m0/s1
InChIKeyMQPGRJXZJRCSJW-PMERELPUSA-N
Species of MetaboliteComponentSourceComments
Alectoria sarmentosa (ncbitaxon:111643) - DOI (10.1021/np50109a009)
ChEBI Ontology
Outgoing Relation(s)
8'-O-ethyl-beta-alectoronic acid (CHEBI:199957) is a isocoumarins (CHEBI:38758)
IUPAC Name 
3-ethoxy-6,8-dihydroxy-5-(6-hydroxy-1-oxo-3-pentylisochromen-8-yl)oxy-3-pentyl-4H-isochromen-1-one
Manual XrefsDatabases
8183045ChemSpider