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CHEBI:197027 - Spinosin 6'''-(E)-sinapoyl ester

ChEBI IDCHEBI:197027
ChEBI NameSpinosin 6'''-(E)-sinapoyl ester
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC39H42O19
Net Charge0
Average Mass814.746
Monoisotopic Mass814.23203
SMILES[H][C@@]1(c2c(OC)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)OC(CO)[C@@H](O)[C@H](O)C1O[C@@H]1O[C@H](COC(=O)/C=C/c2cc(OC)c(O)c(OC)c2)[C@@H](O)C(O)C1O
InChIInChI=1S/C39H42O19/c1-51-21-13-22-28(19(42)12-20(55-22)17-5-7-18(41)8-6-17)33(47)29(21)37-38(35(49)31(45)25(14-40)56-37)58-39-36(50)34(48)32(46)26(57-39)15-54-27(43)9-4-16-10-23(52-2)30(44)24(11-16)53-3/h4-13,25-26,31-32,34-41,44-50H,14-15H2,1-3H3/b9-4+/t25?,26-,31-,32-,34?,35+,36?,37+,38?,39+/m1/s1
InChIKeyBFWPTYMTWQBGHH-CPMAPKTOSA-N
Species of MetaboliteComponentSourceComments
Cannabis sativa (ncbitaxon:3483) inflorescence (BTO:0000628) MetaboLights (MTBLS6032) Strain: Cannabis sativa var. DMG265
ChEBI Ontology
Outgoing Relation(s)
Spinosin 6'''-(E)-sinapoyl ester (CHEBI:197027) is a C-glycosyl compound (CHEBI:20857)
Spinosin 6'''-(E)-sinapoyl ester (CHEBI:197027) is a flavonoids (CHEBI:72544)
IUPAC Name 
[(2R,3S,6S)-6-[(2S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
LMPK12110994LIPID MAPS
24843955ChemSpider