EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224630 - Cochlioquinone I

ChEBI IDCHEBI:224630
ChEBI NameCochlioquinone I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H38O7
Net Charge0
Average Mass486.605
Monoisotopic Mass486.26175
SMILESC/C=C(\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)C1=O
InChIInChI=1S/C28H38O7/c1-8-14(2)21(30)15(3)16-13-17(29)20-23(32)25-27(6)11-9-18(26(4,5)33)34-19(27)10-12-28(25,7)35-24(20)22(16)31/h8,13,15,18-19,23,25,32-33H,9-12H2,1-7H3/b14-8+/t15-,18+,19+,23+,25+,27-,28+/m0/s1
InChIKeyHWMRSJKGOYUXJF-SXPMMVDJSA-N
Species of MetaboliteComponentSourceComments
Bipolarisspecies L1-2 (ncbitaxon:2970998) - PubMed (31397570)
ChEBI Ontology
Outgoing Relation(s)
Cochlioquinone I (CHEBI:224630) is a oxanes (CHEBI:46942)
IUPAC Name 
(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-9-[(E,2S)-4-methyl-3-oxohex-4-en-2-yl]-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthene-8,11-dione