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CHEBI:226876 - Orbiocrellone C

ChEBI IDCHEBI:226876
ChEBI NameOrbiocrellone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28O14
Net Charge0
Average Mass636.562
Monoisotopic Mass636.14791
SMILESCOC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2ccc(O)c3c2O[C@@](C(=O)OC)([C@H]2OC(=O)C[C@H]2C)CC3=O)c1O
InChIInChI=1S/C32H28O14/c1-12-9-18(35)22(24(25(12)38)30(41)43-3)27(40)23-17(34)7-5-14(26(23)39)15-6-8-16(33)21-19(36)11-32(31(42)44-4,46-28(15)21)29-13(2)10-20(37)45-29/h5-9,13,29,33-35,38-39H,10-11H2,1-4H3/t13-,29+,32-/m1/s1
InChIKeyFFKURBUPCYPCLD-PYSHJINTSA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2019.130646)
ChEBI Ontology
Outgoing Relation(s)
Orbiocrellone C (CHEBI:226876) is a hydroxybiphenyls (CHEBI:24681)
IUPAC Name 
methyl (2R)-8-[3-(3,6-dihydroxy-2-methoxycarbonyl-4-methylbenzoyl)-2,4-dihydroxyphenyl]-5-hydroxy-2-[(2S,3R)-3-methyl-5-oxooxolan-2-yl]-4-oxo-3H-chromene-2-carboxylate