EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:140100 - acacetin 7-glucuronosyl-(1→2)-glucuronide

ChEBI IDCHEBI:140100
ChEBI Nameacacetin 7-glucuronosyl-(1→2)-glucuronide
Stars
ASCII Nameacacetin 7-glucuronosyl-(1->2)-glucuronide
Last Modified13 February 2018
Submittermwilliams
DownloadsMolfile
FormulaC28H28O17
Net Charge0
Average Mass636.515
Monoisotopic Mass636.13265
SMILESCOc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4OC(C(=O)O)[C@@H](O)C(O)[C@@H]4O[C@@H]4OC(C(=O)O)[C@@H](O)C(O)[C@@H]4O)cc3o2)cc1
InChIInChI=1S/C28H28O17/c1-40-10-4-2-9(3-5-10)14-8-13(30)16-12(29)6-11(7-15(16)42-14)41-28-24(20(34)19(33)23(44-28)26(38)39)45-27-21(35)17(31)18(32)22(43-27)25(36)37/h2-8,17-24,27-29,31-35H,1H3,(H,36,37)(H,38,39)/t17?,18-,19-,20?,21-,22?,23?,24-,27-,28+/m0/s1
InChIKeyJNGIOHRDWMHQEK-HGRMZGSSSA-N
ChEBI Ontology
Outgoing Relation(s)
acacetin 7-glucuronosyl-(1→2)-glucuronide (CHEBI:140100) is a flavonoids (CHEBI:72544)
acacetin 7-glucuronosyl-(1→2)-glucuronide (CHEBI:140100) is a glucosiduronic acid (CHEBI:24302)
Manual XrefsDatabases
LMPK12110451LIPID MAPS