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

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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
ChEBI ID CHEBI:183998
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000064512333
Download Molfile XML SDF
Formula C36H42O12
Net Charge 0
Average Mass 666.720
Monoisotopic Mass 666.26763
InChI InChI=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
InChIKey FRZOQPPWSKEZAA-QBZXRRNTSA-N
SMILES O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(CCC2=CC=C(O)C=C2)CC(=O)CCC3=CC=C(O)C=C3)COC(=O)/C=C/C4=CC(OC)=C(OC)C=C4
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in small intestine (BTO:0000651). of strain C57BL/6 Mouse [THESAURUS.OWL#C14424] See: MetaboLights Study
Nippostrongylus brasiliensis (NCBI:txid27835) Found in Whole Organism (NCIT:C13413). See: MetaboLights Study
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
(via diarylheptanoid )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing [(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 Xref Database
22936693 ChemSpider
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