EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:224639 - Cochlioquinone K

ChEBI IDCHEBI:224639
ChEBI NameCochlioquinone K
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H42O8
Net Charge0
Average Mass518.647
Monoisotopic Mass518.28797
SMILESCC[C@H](C)C(=O)[C@@H](C)C1=C(OC)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)C1=O
InChIInChI=1S/C29H42O8/c1-9-14(2)20(30)15(3)18-21(31)25-19(22(32)24(18)35-8)23(33)26-28(6)12-10-16(27(4,5)34)36-17(28)11-13-29(26,7)37-25/h14-17,23,26,33-34H,9-13H2,1-8H3/t14-,15-,16+,17+,23+,26+,28-,29+/m0/s1
InChIKeyMRTBGKLVNMDZDI-RDCUXBDJSA-N
Species of MetaboliteComponentSourceComments
Bipolarisspecies L1-2 (ncbitaxon:2970998) - PubMed (31397570)
ChEBI Ontology
Outgoing Relation(s)
Cochlioquinone K (CHEBI:224639) is a oxanes (CHEBI:46942)
IUPAC Name 
(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-10-methoxy-6a,12b-dimethyl-9-[(2S,4S)-4-methyl-3-oxohexan-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione
Manual XrefsDatabases
128435870ChemSpider