EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:178472 - 3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide

ChEBI IDCHEBI:178472
ChEBI Name3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC20H29ClO7
Net Charge0
Average Mass416.898
Monoisotopic Mass416.16018
SMILESCC1=C2C(OC(=O)C(C)(O)C(C)Cl)C3(C)C(CCC(O)C3C)CC2(O)OC1=O
InChIInChI=1S/C20H29ClO7/c1-9-14-15(27-17(24)19(5,25)11(3)21)18(4)10(2)13(22)7-6-12(18)8-20(14,26)28-16(9)23/h10-13,15,22,25-26H,6-8H2,1-5H3
InChIKeyIYBZGGXFPLMHRX-UHFFFAOYSA-N
ChEBI Ontology
Outgoing Relation(s)
3b,8b-Dihydroxy-6b-(3-chloro-2-hydroxy-2-methylbutanoyloxy)-7(11)-eremophilen-12,8-olide (CHEBI:178472) is a terpene lactone (CHEBI:37668)
IUPAC Name 
(6,9a-dihydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[][1]benzouran-4-yl) 3-chloro-2-hydroxy-2-methylbutanoate
Manual XrefsDatabases
35014160ChemSpider
HMDB0036524HMDB