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CHEBI:208363 - Cochlioquinol

ChEBI IDCHEBI:208363
ChEBI NameCochlioquinol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H46O8
Net Charge0
Average Mass546.701
Monoisotopic Mass546.31927
SMILESCC[C@H](C)C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)[C@]1(O)CC(C)=O
InChIInChI=1S/C31H46O8/c1-9-16(2)24(34)18(4)19-14-20(33)23-25(35)26-29(7)12-10-21(28(5,6)36)38-22(29)11-13-30(26,8)39-27(23)31(19,37)15-17(3)32/h14,16,18,21-22,25-26,35-37H,9-13,15H2,1-8H3/t16-,18-,21+,22+,25+,26+,29-,30+,31-/m0/s1
InChIKeyZCSZZICIPVOPHV-KBOMQJRSSA-N
Species of MetaboliteComponentSourceComments
Bipolaris cynodontis (ncbitaxon:74411) - DOI (10.1271/bbb.60.724)
ChEBI Ontology
Outgoing Relation(s)
Cochlioquinol (CHEBI:208363) is a oxanes (CHEBI:46942)
IUPAC Name 
(3R,4aR,6aR,8S,12S,12aS,12bR)-8,12-dihydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-8-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-11-one
Manual XrefsDatabases
31111162ChemSpider