CHEBI:190938 - [(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2s,3s,4s,5r)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name [(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2s,3s,4s,5r)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate
ChEBI ID CHEBI:190938
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C39H40O17
Net Charge 0
Average Mass 780.732
Monoisotopic Mass 780.22655
InChI InChI=1S/C39H40O17/c40-19-28-35(53-31(46)17-8-23-3-12-26(43)13-4-23)37(50)39(21-41,55-28)56-38-36(54-32(47)18-9-24-5-14-27(44)15-6-24)34(49)33(48)29(52-38)20-51-30(45)16-7-22-1-10-25(42)11-2-22/h1-18,28-29,33-38,40-44,48-50H,19-21H2/b16-7+,17-8+,18-9+/t28-,29-,33-,34+,35-,36-,37+,38-,39+/m1/s1
InChIKey SMVZSPTUXANNGQ-OHRRTPEXSA-N
SMILES O1[C@@](O[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/C3=CC=C(O)C=C3)COC(=O)/C=C/C4=CC=C(O)C=C4)([C@@H](O)[C@H](OC(=O)/C=C/C5=CC=C(O)C=C5)[C@H]1CO)CO
Metabolite of Species Details
Rattus norvegicus (NCBI:txid10116) Found in INS-1 cell (BTO:0002135). See: MetaboLights Study
ChEBI Ontology
Outgoing [(2r,3s,4s,5r,6r)-3,4-dihydroxy-6-[(2s,3s,4s,5r)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (e)-3-(4-hydroxyphenyl)prop-2-enoate (CHEBI:190938) is a cinnamate ester (CHEBI:36087)
IUPAC Name
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-[(2S,3S,4S,5R)-3-hydroxy-2,5-bis(hydroxymethyl)-4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxolan-2-yl]oxy-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xref Database
22913263 ChemSpider
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