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CHEBI:191673 - Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]

Default Structure
ChEBI IDCHEBI:191673
ChEBI NameSpinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside]
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC43H48O24
Net Charge0
Average Mass948.833
Monoisotopic Mass948.25355
SMILESCOc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2OC(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O
InChIInChI=1S/C43H48O24/c1-58-22-11-18(6-9-20(22)47)34-36(31(53)27-23(62-34)12-21(48)35(59-2)30(27)52)66-41-38(67-42-39(56)43(57,15-45)16-61-42)33(55)29(51)25(64-41)14-60-40-37(32(54)28(50)24(13-44)63-40)65-26(49)10-5-17-3-7-19(46)8-4-17/h3-12,24-25,28-29,32-33,37-42,44-48,50-52,54-57H,13-16H2,1-2H3/b10-5+/t24-,25?,28+,29+,32-,33-,37+,38+,39-,40+,41-,42-,43+/m0/s1
InChIKeyCRMQLXUPYMVANT-FXDLSBRASA-N
Species of MetaboliteComponentSourceComments
Solanum tuberosum (ncbitaxon:4113) leaf (BTO:0000713) MetaboLights (MTBLS4365)
ChEBI Ontology
Outgoing Relation(s)
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (CHEBI:191673) is a flavonoids (CHEBI:72544)
Spinacetin 3-[p-coumaroyl-(->2)-glucosyl-(1->6)-[apiosyl-(1->2)]-glucoside] (CHEBI:191673) is a glycoside (CHEBI:24400)
IUPAC Name 
[(2R,3R,4S,5S,6S)-2-[[(3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual XrefsDatabases
35013369ChemSpider
HMDB0031426HMDB