EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:224009 - Iso-D8646-2-6

ChEBI IDCHEBI:224009
ChEBI NameIso-D8646-2-6
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC34H44O10
Net Charge0
Average Mass612.716
Monoisotopic Mass612.29345
SMILESCCC(C)CC(C)/C=C(/C=C(C)\C=C\C=C\C=C\C=C\C=C\c1cc(O)c([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(=O)o1)C(=O)O
InChIInChI=1S/C34H44O10/c1-5-21(2)16-23(4)18-24(33(40)41)17-22(3)14-12-10-8-6-7-9-11-13-15-25-19-26(36)28(34(42)43-25)32-31(39)30(38)29(37)27(20-35)44-32/h6-15,17-19,21,23,27,29-32,35-39H,5,16,20H2,1-4H3,(H,40,41)/b7-6+,10-8+,11-9+,14-12+,15-13+,22-17-,24-18-/t21?,23?,27-,29+,30+,31-,32+/m1/s1
InChIKeyYQULWNMZEPTDEC-CWFDNVPGSA-N
Species of MetaboliteComponentSourceComments
Epicoccum (ncbitaxon:104397) - PubMed (22487178)
ChEBI Ontology
Outgoing Relation(s)
Iso-D8646-2-6 (CHEBI:224009) is a terpene lactone (CHEBI:37668)
IUPAC Name 
(2Z,3Z,5E,7E,9E,11E,13E)-2-(2,4-dimethylhexylidene)-14-[4-hydroxy-6-oxo-5-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyran-2-yl]-4-methyltetradeca-3,5,7,9,11,13-hexaenoic acid
Manual XrefsDatabases
28531962ChemSpider