EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:193930 - Fagopyritol A3

ChEBI IDCHEBI:193930
ChEBI NameFagopyritol A3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC24H42O21
Net Charge0
Average Mass666.579
Monoisotopic Mass666.22186
SMILESOC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC4[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]4O)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
WURCSWURCS=2.0/2,3,2/[a2112h-1a_1-5_1*OC^XC^RC^SC^XC^SC^S$3/8O/7O/6O/5O/4O][a2112h-1a_1-5]/1-2-2/a6-b1_b6-c1
InChIInChI=1S/C24H42O21/c25-1-4-7(26)10(29)18(37)22(42-4)40-2-5-8(27)11(30)19(38)23(43-5)41-3-6-9(28)12(31)20(39)24(44-6)45-21-16(35)14(33)13(32)15(34)17(21)36/h4-39H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12+,13?,14+,15+,16-,17+,18-,19-,20-,21?,22+,23+,24-/m1/s1
InChIKeyXCUQINBMYSWRHJ-GEDKGALZSA-N
Species of MetaboliteComponentSourceComments
synthetic microbial community (ncbitaxon:3229850) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3129)
ChEBI Ontology
Outgoing Relation(s)
Fagopyritol A3 (CHEBI:193930) is a oligosaccharide (CHEBI:50699)
IUPAC Name 
(1R,2S,4S,5S)-6-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycyclohexane-1,2,3,4,5-pentol
Manual XrefsDatabases
8458724ChemSpider