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CHEBI:183998 - [(2r,3s,4s,5r,6r)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate

ChEBI IDCHEBI:183998
ChEBI Name[(2r,3s,4s,5r,6r)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H42O12
Net Charge0
Average Mass666.720
Monoisotopic Mass666.26763
SMILESCOc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC
InChIInChI=1S/C36H42O12/c1-44-29-17-9-24(19-30(29)45-2)10-18-32(40)46-21-31-33(41)34(42)35(43)36(48-31)47-28(16-8-23-5-13-26(38)14-6-23)20-27(39)15-7-22-3-11-25(37)12-4-22/h3-6,9-14,17-19,28,31,33-38,41-43H,7-8,15-16,20-21H2,1-2H3/b18-10+/t28?,31-,33-,34+,35-,36-/m1/s1
InChIKeyFRZOQPPWSKEZAA-QBZXRRNTSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) small intestine (BTO:0000651) MetaboLights (MTBLS3486) Strain: C57BL/6 Mouse [THESAURUS.OWL#C14424]
Nippostrongylus brasiliensis (ncbitaxon:27835) Whole Organism (NCIT:C13413) MetaboLights (MTBLS3486)
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
[(2r,3s,4s,5r,6r)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (e)-3-(3,4-dimethoxyphenyl)prop-2-enoate (CHEBI:183998) is a diarylheptanoid (CHEBI:78802)
IUPAC Name 
[(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Manual XrefsDatabases
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