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

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Spinosin 6'''-(E)-sinapoyl ester
ChEBI ID CHEBI:197027
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H42O19
Net Charge 0
Average Mass 814.746
Monoisotopic Mass 814.23203
InChI InChI=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
InChIKey BFWPTYMTWQBGHH-CPMAPKTOSA-N
SMILES O(C1[C@@H](O)[C@H](O)C(O[C@]1(C=2C(O)=C3C(OC(=CC3=O)C4=CC=C(O)C=C4)=CC2OC)[H])CO)[C@@H]5O[C@@H]([C@@H](O)C(O)C5O)COC(=O)/C=C/C6=CC(OC)=C(O)C(OC)=C6
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing 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 Xrefs Databases
24843955 ChemSpider
LMPK12110994 LIPID MAPS
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