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CHEBI:169352 - Astrasikokioside I

Default Structure
ChEBI IDCHEBI:169352
ChEBI NameAstrasikokioside I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H50O23
Net Charge0
Average Mass886.806
Monoisotopic Mass886.27429
SMILESCC1O[C@@H](OCC2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5OC(C)[C@H](O)C(O)[C@@H]5O)cc(O)c4c3=O)C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)C(O)[C@H]1O
InChIInChI=1S/C39H50O23/c1-11-21(42)26(47)30(51)36(55-11)54-10-19-24(45)29(50)35(62-38-32(53)28(49)23(44)13(3)57-38)39(60-19)61-34-25(46)20-17(41)8-16(58-37-31(52)27(48)22(43)12(2)56-37)9-18(20)59-33(34)14-4-6-15(40)7-5-14/h4-9,11-13,19,21-24,26-32,35-45,47-53H,10H2,1-3H3/t11?,12?,13?,19?,21-,22-,23-,24-,26?,27?,28?,29-,30-,31-,32-,35?,36+,37-,38-,39-/m0/s1
InChIKeyHRPKYCPCIPYAQZ-ZJONATAASA-N
Species of MetaboliteComponentSourceComments
Malus domestica (ncbitaxon:3750) exocarp (BTO:0000733) MetaboLights (MTBLS2384) Strain: Malus x domestica Borkh. cv. Ruixue
ChEBI Ontology
Outgoing Relation(s)
Astrasikokioside I (CHEBI:169352) is a flavonoids (CHEBI:72544)
Astrasikokioside I (CHEBI:169352) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[(2S,4S,5R)-4,5-dihydroxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
Manual XrefsDatabases
24844677ChemSpider
LMPK12111935LIPID MAPS