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CHEBI:191659 - Mesembryanthin

ChEBI IDCHEBI:191659
ChEBI NameMesembryanthin
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H50O25
Net Charge0
Average Mass978.859
Monoisotopic Mass978.26412
SMILESCOc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@H]3[C@H](Oc4c(-c5ccc(O)c(OC)c5)oc5cc(O)c(OC)c(O)c5c4=O)O[C@H](CO)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
InChIInChI=1S/C44H50O25/c1-59-22-10-16(4-7-18(22)47)5-9-27(51)66-41-38(67-42-35(58)33(56)29(52)25(13-45)64-42)21(50)15-62-43(41)69-40-34(57)30(53)26(14-46)65-44(40)68-39-32(55)28-24(12-20(49)37(61-3)31(28)54)63-36(39)17-6-8-19(48)23(11-17)60-2/h4-12,21,25-26,29-30,33-35,38,40-50,52-54,56-58H,13-15H2,1-3H3/b9-5+/t21-,25-,26-,29-,30-,33+,34+,35-,38+,40-,41-,42+,43+,44+/m1/s1
InChIKeyISCKCKJULNOYCD-QLFQIECPSA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
ChEBI Ontology
Outgoing Relation(s)
Mesembryanthin (CHEBI:191659) is a flavonoids (CHEBI:72544)
Mesembryanthin (CHEBI:191659) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate