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CHEBI:219549 - Isocochlioquinone

ChEBI IDCHEBI:219549
ChEBI NameIsocochlioquinone
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O8
Net Charge0
Average Mass532.674
Monoisotopic Mass532.30362
SMILESCC[C@H](C)[C@@H](OC(C)=O)[C@@H](C)c1cc(O)c2c(c1O)O[C@]1(C)CC[C@H]3O[C@@H](C(C)(C)O)CC[C@]3(C)[C@H]1C2=O
InChIInChI=1S/C30H44O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h14-16,20-21,25,27,32-33,35H,9-13H2,1-8H3/t15-,16-,20+,21+,25+,27+,29-,30+/m0/s1
InChIKeyCQQWSAMDCPJWPC-FHAXAJMQSA-N
Species of MetaboliteComponentSourceComments
Bipolaris cynodontis (ncbitaxon:74411) - DOI (10.1271/bbb.58.1143)
ChEBI Ontology
Outgoing Relation(s)
Isocochlioquinone (CHEBI:219549) is a xanthones (CHEBI:51149)
IUPAC Name 
[(2S,3R,4S)-2-[(3R,4aR,6aR,12aR,12bR)-8,11-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-12-oxo-2,3,4a,5,6,12a-hexahydro-1H-pyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
Manual XrefsDatabases
31110845ChemSpider