EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:216274 - (+)-dimericbiscognienyne A

ChEBI IDCHEBI:216274
ChEBI Name(+)-dimericbiscognienyne A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H40O6
Net Charge0
Average Mass520.666
Monoisotopic Mass520.28249
SMILESC=C(C)C#C[C@@]12[C@@H]3C=C(C)C[C@@H]1[C@@H](O)[C@@H]1O[C@]1(CC=C(C)C)[C@]2(O)O[C@@H]1C3=C[C@@H](O)[C@@H]2O[C@]12CC=C(C)C
InChIInChI=1S/C32H40O6/c1-17(2)8-11-29-22-14-20(7)15-23(29)25(34)28-31(37-28,13-10-19(5)6)32(29,35)38-26-21(22)16-24(33)27-30(26,36-27)12-9-18(3)4/h9-10,14,16,22-28,33-35H,1,12-13,15H2,2-7H3/t22-,23-,24-,25-,26-,27+,28+,29-,30-,31+,32-/m1/s1
InChIKeyQRTJPUUIKLHVKV-XKMGAFKHSA-N
Species of MetaboliteComponentSourceComments
Biscogniauxiaspecies (ncbitaxon:1896107) - PubMed (27933865)
ChEBI Ontology
Outgoing Relation(s)
(+)-dimericbiscognienyne A (CHEBI:216274) is a oxacycle (CHEBI:38104)
IUPAC Name 
(1R,2S,4S,5R,6S,10R,13R,14S,16R,17R,19R)-8-methyl-2,16-bis(3-methylbut-2-enyl)-19-(3-methylbut-3-en-1-ynyl)-3,15,18-trioxahexacyclo[8.8.1.02,4.06,19.011,17.014,16]nonadeca-8,11-diene-1,5,13-triol
Manual XrefsDatabases
58826992ChemSpider