EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:177074 - Cochlioquinone A

ChEBI IDCHEBI:177074
ChEBI NameCochlioquinone A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H44O8
Net Charge0
Average Mass532.674
Monoisotopic Mass532.30362
SMILES[H][C@]12[C@H](O)C3=C(O[C@]1(C)CC[C@@]1([H])O[C@@]([H])(C(C)(C)O)CC[C@]21C)C(=O)C([C@H](C)[C@H](OC(C)=O)[C@@H](C)CC)=CC3=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/h14-16,20-21,24-25,27,34-35H,9-13H2,1-8H3/t15-,16-,20+,21+,24+,25+,27+,29-,30+/m0/s1
InChIKeyUWSYUCZPPVXEKW-MHUJPXPPSA-N
ChEBI Ontology
Outgoing Relation(s)
Cochlioquinone A (CHEBI:177074) is a oxanes (CHEBI:46942)
IUPAC Name 
[(2S,3R,4S)-2-[(3R,4aR,6aR,12S,12aS,12bR)-12-hydroxy-3-(2-hydroxypropan-2-yl)-6a,12b-dimethyl-8,11-dioxo-1,2,3,4a,5,6,12,12a-octahydropyrano[3,2-a]xanthen-9-yl]-4-methylhexan-3-yl] acetate
Manual XrefsDatabases
142061ChemSpider
Registry NumbersSources
CAS:32450-25-2ChemIDplus