EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:228001 - Penicilloside B

ChEBI IDCHEBI:228001
ChEBI NamePenicilloside B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H51NO9
Net Charge0
Average Mass545.714
Monoisotopic Mass545.35638
SMILESCCC/C=C(\C)CCC[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)C(O)C(O)/C=C/CCCCCC
InChIInChI=1S/C28H51NO9/c1-4-6-8-9-10-11-16-21(31)23(32)27(36)29-20(15-12-14-19(3)13-7-5-2)18-37-28-26(35)25(34)24(33)22(17-30)38-28/h11,13,16,20-26,28,30-35H,4-10,12,14-15,17-18H2,1-3H3,(H,29,36)/b16-11+,19-13+/t20-,21?,22-,23?,24-,25+,26-,28-/m1/s1
InChIKeyFSDWJRVXGNHQPQ-KKELIOHKSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.1016/j.bjp.2015.09.007)
ChEBI Ontology
Outgoing Relation(s)
Penicilloside B (CHEBI:228001) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
(E)-2,3-dihydroxy-N-[(E,2R)-6-methyl-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-6-en-2-yl]undec-4-enamide
Manual XrefsDatabases
58196479ChemSpider