EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:222268 - Simpotentin

ChEBI IDCHEBI:222268
ChEBI NameSimpotentin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H44O12
Net Charge0
Average Mass524.604
Monoisotopic Mass524.28328
SMILESCCCCCC(CC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)CC(O)CC(O)CCC
InChIInChI=1S/C24H44O12/c1-3-5-6-8-16(34-20(30)10-15(27)9-14(26)7-4-2)11-17(12-19(28)29)35-24-23(33)22(32)21(31)18(13-25)36-24/h14-18,21-27,31-33H,3-13H2,1-2H3,(H,28,29)/t14?,15?,16?,17?,18-,21-,22+,23+,24-/m1/s1
InChIKeyXUCHWPPLGKJKEI-IUJKDJJESA-N
Species of MetaboliteComponentSourceComments
Simplicillium (ncbitaxon:292631) - PubMed (30532035)
ChEBI Ontology
Outgoing Relation(s)
Simpotentin (CHEBI:222268) is a glycolipid (CHEBI:33563)
IUPAC Name 
5-(3,5-dihydroxyoctanoyloxy)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydecanoic acid