CHEBI:80431 - Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside

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ChEBI Name Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside
ChEBI ID CHEBI:80431
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C43H49O23
Net Charge +1
Average Mass 933.83540
Monoisotopic Mass 933.26591
InChI InChI=1S/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41+,42+,43+/m0/s1
InChIKey BXEZTCOKOLHMKY-PJUZUSDESA-O
SMILES COc1cc(cc(O)c1O)-c1[o+]c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](OC(=O)\C=C\c3ccc(O)cc3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O
ChEBI Ontology
Outgoing Petunidin-3-(p-coumaroyl)-rutinoside-5-glucoside (CHEBI:80431) is a anthocyanidin glycoside (CHEBI:71583)
Manual Xref Database
C16295 KEGG COMPOUND
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