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CHEBI:199841 - Cochlioquinol III

ChEBI IDCHEBI:199841
ChEBI NameCochlioquinol III
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H50O9
Net Charge0
Average Mass578.743
Monoisotopic Mass578.34548
SMILESCC[C@H](C)[C@@H](O)[C@@H](C)C1=C(CC(C)=O)C(=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)OC
InChIInChI=1S/C32H50O9/c1-10-16(2)24(34)18(4)23-19(15-17(3)33)25(35)22-26(36)27-30(7)13-11-20(29(5,6)37)40-21(30)12-14-31(27,8)41-28(22)32(23,38)39-9/h16,18,20-21,24,26-27,34,36-38H,10-15H2,1-9H3/t16-,18-,20+,21+,24+,26+,27+,30-,31+,32+/m0/s1
InChIKeyNZJKQPGUCNBBAC-UYPVARLYSA-N
Species of MetaboliteComponentSourceComments
Bipolaris cynodontis (ncbitaxon:74411) - DOI (10.1584/jpestics.23.281)
ChEBI Ontology
Outgoing Relation(s)
Cochlioquinol III (CHEBI:199841) is a oxanes (CHEBI:46942)
IUPAC Name 
(3R,4aR,6aR,8R,12S,12aS,12bR)-8,12-dihydroxy-9-[(2S,3R,4S)-3-hydroxy-4-methylhexan-2-yl]-3-(2-hydroxypropan-2-yl)-8-methoxy-6a,12b-dimethyl-10-(2-oxopropyl)-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-11-one
Manual XrefsDatabases
31111164ChemSpider