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CHEBI:226871 - Orbiocrellone B

ChEBI IDCHEBI:226871
ChEBI NameOrbiocrellone B
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SubmitterMetaboLights
DownloadsMolfile
FormulaC32H28O14
Net Charge0
Average Mass636.562
Monoisotopic Mass636.14791
SMILESCOC(=O)c1c(O)c(C)cc(O)c1C(=O)c1c(O)ccc(-c2ccc3c(c2O)C(=O)C[C@](C(=O)OC)([C@H]2OC(=O)C[C@H]2C)O3)c1O
InChIInChI=1S/C32H28O14/c1-12-9-17(34)22(24(25(12)37)30(41)43-3)28(40)23-16(33)7-5-14(27(23)39)15-6-8-19-21(26(15)38)18(35)11-32(46-19,31(42)44-4)29-13(2)10-20(36)45-29/h5-9,13,29,33-34,37-39H,10-11H2,1-4H3/t13-,29+,32-/m1/s1
InChIKeyWPDSHRGGUPQEGM-PYSHJINTSA-N
Species of MetaboliteComponentSourceComments
Orbiocrella (ncbitaxon:1105339) - DOI (10.1016/j.tet.2019.130646)
ChEBI Ontology
Outgoing Relation(s)
Orbiocrellone B (CHEBI:226871) is a benzophenones (CHEBI:22726)
IUPAC Name 
methyl (2R)-6-[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