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CHEBI:186860 - Peonidin 3-sambubioside

Default Structure
ChEBI IDCHEBI:186860
ChEBI NamePeonidin 3-sambubioside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC27H31O15
Net Charge+1
Average Mass595.530
Monoisotopic Mass595.16575
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O[C@@H]2OC[C@@H](O)C(O)[C@H]2O)ccc1O
InChIInChI=1S/C27H30O15/c1-37-17-4-10(2-3-13(17)30)24-18(7-12-14(31)5-11(29)6-16(12)39-24)40-27-25(22(35)21(34)19(8-28)41-27)42-26-23(36)20(33)15(32)9-38-26/h2-7,15,19-23,25-28,32-36H,8-9H2,1H3,(H2-,29,30,31)/p+1/t15-,19?,20?,21-,22?,23-,25?,26+,27-/m1/s1
InChIKeyPYUGATAPBPHGFK-PYZAXGDKSA-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-sambubioside (CHEBI:186860) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,5R)-2-[(2S,5S)-2-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Manual XrefsDatabases
24842281ChemSpider
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