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CHEBI:187790 - Peonidin 3-(6''-p-coumarylglucoside)

Default Structure
ChEBI IDCHEBI:187790
ChEBI NamePeonidin 3-(6''-p-coumarylglucoside)
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC31H29O13
Net Charge+1
Average Mass609.560
Monoisotopic Mass609.16027
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)C(O)C2O)ccc1O
InChIInChI=1S/C31H28O13/c1-40-23-10-16(5-8-20(23)34)30-24(13-19-21(35)11-18(33)12-22(19)42-30)43-31-29(39)28(38)27(37)25(44-31)14-41-26(36)9-4-15-2-6-17(32)7-3-15/h2-13,25,27-29,31,37-39H,14H2,1H3,(H3-,32,33,34,35,36)/p+1/t25?,27-,28?,29?,31-/m1/s1
InChIKeyMFHMTMFSFNMTFQ-KHEPWEFFSA-O
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Peonidin 3-(6''-p-coumarylglucoside) (CHEBI:187790) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
[(3S,6S)-6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
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24842291ChemSpider
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