EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:185189 - Brianthein X

Default Structure
ChEBI IDCHEBI:185189
ChEBI NameBrianthein X
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H31ClO9
Net Charge0
Average Mass498.956
Monoisotopic Mass498.16566
SMILES[H][C@@]12[C@@H](OC(C)=O)[C@]3(O)[C@@H](C)C(=O)O[C@@]3([H])[C@@H](Cl)C(=C)/C=C\[C@H](O)[C@@]1(C)[C@H]1O[C@H]1[C@@H](OC(C)=O)[C@@H]2C
InChIInChI=1S/C24H31ClO9/c1-9-7-8-14(28)23(6)15(10(2)17(31-12(4)26)18-21(23)33-18)19(32-13(5)27)24(30)11(3)22(29)34-20(24)16(9)25/h7-8,10-11,14-21,28,30H,1H2,2-6H3/b8-7-/t10-,11+,14+,15-,16+,17+,18+,19?,20+,21+,23-,24-/m1/s1
InChIKeySQFDHRRACIGPRZ-WUMRKPPFSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Brianthein X (CHEBI:185189) is a carbonyl compound (CHEBI:36586)
IUPAC Name 
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-2-acetyloxy-8-chloro-3,12-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] acetate
Manual XrefsDatabases
10278467ChemSpider