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CHEBI:185670 - Spinosin 6'''-(E)-ferulate

ChEBI IDCHEBI:185670
ChEBI NameSpinosin 6'''-(E)-ferulate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42O17
Net Charge0
Average Mass782.748
Monoisotopic Mass782.24220
SMILES[H][C@@]1(c2c(OC)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC(CC)[C@@H](O)[C@H](O)C1O[C@@H]1OC(COC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H](O)C(O)C1O
InChIInChI=1S/C39H42O17/c1-4-22-31(44)35(48)38(37(54-22)30-25(51-3)15-26-29(33(30)46)21(42)14-23(53-26)18-7-9-19(40)10-8-18)56-39-36(49)34(47)32(45)27(55-39)16-52-28(43)12-6-17-5-11-20(41)24(13-17)50-2/h5-15,22,27,31-32,34-41,44-49H,4,16H2,1-3H3/b12-6+/t22?,27?,31-,32-,34?,35+,36?,37+,38?,39+/m1/s1
InChIKeyGRVWWYJBSHUHNG-MXGFROTESA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Spinosin 6'''-(E)-ferulate (CHEBI:185670) is a C-glycosyl compound (CHEBI:20857)
Spinosin 6'''-(E)-ferulate (CHEBI:185670) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(3S,6S)-6-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual XrefsDatabases
24843954ChemSpider
LMPK12110993LIPID MAPS