EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:142263 - isopeonidin 3-rutinoside

Default Structure
ChEBI IDCHEBI:142263
ChEBI Nameisopeonidin 3-rutinoside
Stars
Last Modified19 September 2018
Submittermwilliams
DownloadsMolfile
FormulaC28H33O15
Net Charge+1
Average Mass609.557
Monoisotopic Mass609.18140
SMILESCOc1ccc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc1O
InChIInChI=1S/C28H32O15/c1-10-20(32)22(34)24(36)27(40-10)39-9-19-21(33)23(35)25(37)28(43-19)42-18-8-13-14(30)6-12(29)7-17(13)41-26(18)11-3-4-16(38-2)15(31)5-11/h3-8,10,19-25,27-28,32-37H,9H2,1-2H3,(H2-,29,30,31)/p+1/t10-,19+,20-,21+,22+,23-,24+,25+,27+,28+/m0/s1
InChIKeyCLKYQBTVJZYKOK-HUJUZFAXSA-O
ChEBI Ontology
Outgoing Relation(s)
isopeonidin 3-rutinoside (CHEBI:142263) is a anthocyanidin glycoside (CHEBI:71583)
Manual XrefsDatabases
30777638ChemSpider
HMDB0041753HMDB