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CHEBI:200460 - Rutilin A

ChEBI IDCHEBI:200460
ChEBI NameRutilin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H40O16
Net Charge0
Average Mass824.788
Monoisotopic Mass824.23164
SMILESCC(=O)OC/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1O)C(=O)/C2=C\C=C\C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(O)cc1O)C2
InChIInChI=1S/C44H40O16/c1-21-12-25(46)16-33(48)36(21)41(53)59-35-15-24-14-27(57-19-31(24)38(50)43(35,4)55)8-6-10-29-30-18-28(9-7-11-56-23(3)45)58-20-32(30)40(52)44(5,39(29)51)60-42(54)37-22(2)13-26(47)17-34(37)49/h6-10,12-14,16-18,35,46-49,55H,11,15,19-20H2,1-5H3/b8-6+,9-7+,29-10-/t35-,43-,44?/m1/s1
InChIKeyOQKLHNURLMVVRL-LJNAWNPJSA-N
Species of MetaboliteComponentSourceComments
Hypoxylon rutilum (ncbitaxon:326677) - DOI (10.1016/j.tet.2005.06.077)
Roles Classification
Biological Role:
fungal metabolite  Any eukaryotic metabolite produced during a metabolic reaction in fungi, the kingdom that includes microorganisms such as the yeasts and moulds.
ChEBI Ontology
Outgoing Relation(s)
Rutilin A (CHEBI:200460) is a azaphilone (CHEBI:50941)
IUPAC Name 
[(6R,7R)-3-[(E,3Z)-3-[3-[(E)-3-acetyloxyprop-1-enyl]-7-(2,4-dihydroxy-6-methylbenzoyl)oxy-7-methyl-6,8-dioxo-1H-isochromen-5-ylidene]prop-1-enyl]-7-hydroxy-7-methyl-8-oxo-5,6-dihydro-1H-isochromen-6-yl] 2,4-dihydroxy-6-methylbenzoate
Manual XrefsDatabases
28282970ChemSpider