EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:205089 - Flocculosin

ChEBI IDCHEBI:205089
ChEBI NameFlocculosin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H72O18
Net Charge0
Average Mass840.998
Monoisotopic Mass840.47187
SMILESCCCCCCCCCCCCCCCCC(CO[C@@H]1O[C@H](CO)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OCC(CC(CC(=O)O)OC(C)=O)OC(C)=O
InChIInChI=1S/C40H72O18/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(52-24-29(55-26(3)44)19-28(20-32(45)46)54-25(2)43)23-53-39-37(51)35(49)38(31(22-42)57-39)58-40-36(50)34(48)33(47)30(21-41)56-40/h27-31,33-42,47-51H,4-24H2,1-3H3,(H,45,46)/t27?,28?,29?,30-,31-,33-,34+,35-,36-,37-,38?,39-,40+/m1/s1
InChIKeyWIFHEYKYJBMJBE-IZEPLZMDSA-N
Species of MetaboliteComponentSourceComments
Pseudozyma flocculosa (ncbitaxon:84751) - PubMed (12732526)
ChEBI Ontology
Outgoing Relation(s)
Flocculosin (CHEBI:205089) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
3,5-diacetyloxy-6-[1-[(2R,3R,4R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoctadecan-2-yloxy]hexanoic acid
Manual XrefsDatabases
78445674ChemSpider