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CHEBI:192012 - Petunidin 3-rhamnoside 5-glucoside

Default Structure
ChEBI IDCHEBI:192012
ChEBI NamePetunidin 3-rhamnoside 5-glucoside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H33O16
Net Charge+1
Average Mass625.556
Monoisotopic Mass625.17631
SMILESCOc1cc(-c2[o+]c3cc(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3cc2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc(O)c1O
InChIInChI=1S/C28H32O16/c1-9-19(32)22(35)24(37)27(40-9)43-17-7-12-14(41-26(17)10-3-13(31)20(33)16(4-10)39-2)5-11(30)6-15(12)42-28-25(38)23(36)21(34)18(8-29)44-28/h3-7,9,18-19,21-25,27-29,32,34-38H,8H2,1-2H3,(H2-,30,31,33)/p+1/t9-,18+,19-,21+,22+,23-,24+,25+,27-,28+/m0/s1
InChIKeyFMIONHNHIFPJRO-PYHPJUQZSA-O
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
Populus trichocarpa (ncbitaxon:3694) root (BTO:0001188) MetaboLights (MTBLS4196)
ChEBI Ontology
Outgoing Relation(s)
Petunidin 3-rhamnoside 5-glucoside (CHEBI:192012) is a anthocyanidin glycoside (CHEBI:71583)
IUPAC Name 
(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-7-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-methyloxane-3,4,5-triol