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CHEBI:226886 - Orbiocrellone E

ChEBI IDCHEBI:226886
ChEBI NameOrbiocrellone E
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC33H32O15
Net Charge0
Average Mass668.604
Monoisotopic Mass668.17412
SMILESCOC(=O)C[C@@H](C)[C@H](O)[C@@]1(C(=O)OC)CC(=O)c2c(O)ccc(-c3ccc(O)c(C(=O)c4c(O)cc(C)c(O)c4C(=O)OC)c3O)c2O1
InChIInChI=1S/C33H32O15/c1-13-10-19(36)23(25(26(13)39)31(43)46-4)28(41)24-18(35)8-6-15(27(24)40)16-7-9-17(34)22-20(37)12-33(32(44)47-5,48-29(16)22)30(42)14(2)11-21(38)45-3/h6-10,14,30,34-36,39-40,42H,11-12H2,1-5H3/t14-,30+,33-/m1/s1
InChIKeyXBUIOORMKMGATL-MEGFQPLISA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2019.130646)
ChEBI Ontology
Outgoing Relation(s)
Orbiocrellone E (CHEBI:226886) is a hydroxybiphenyls (CHEBI:24681)
IUPAC Name 
methyl (2R)-8-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-5-hydroxy-2-[(1S,2R)-1-hydroxy-4-methoxy-2-methyl-4-oxobutyl]-4-oxo-3H-chromene-2-carboxylate