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CHEBI:226173 - Pestalotioquinoside A

ChEBI IDCHEBI:226173
ChEBI NamePestalotioquinoside A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H36O6
Net Charge0
Average Mass456.579
Monoisotopic Mass456.25119
SMILESC=C(C#Cc1cc(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H36O6/c1-17(2)8-6-9-18(3)10-7-11-19(4)12-13-21-16-22(14-15-23(21)28)33-27-26(31)25(30)24(29)20(5)32-27/h8,10,14-16,20,24-31H,4,6-7,9,11H2,1-3,5H3/b18-10+/t20-,24-,25+,26+,27-/m0/s1
InChIKeyUOHFQHIBGIMLQJ-DASSSYLXSA-N
Species of MetaboliteComponentSourceComments
Pestalotiopsis neglecta (ncbitaxon:173184) - PubMed (32283019)
ChEBI Ontology
Outgoing Relation(s)
Pestalotioquinoside A (CHEBI:226173) is a glycoside (CHEBI:24400)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[3-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dien-1-ynyl]-4-hydroxyphenoxy]-6-methyloxane-3,4,5-triol
Manual XrefsDatabases
85696891ChemSpider