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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name acacetin 7-glucuronosyl-(1→2)-glucuronide
ChEBI ID CHEBI:140100
ChEBI ASCII Name acacetin 7-glucuronosyl-(1->2)-glucuronide
Stars This entity has been manually annotated by a third party.
Supplier Information
Download Molfile XML SDF
Formula C28H28O17
Net Charge 0
Average Mass 636.513
Monoisotopic Mass 636.13265
InChI InChI=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
InChIKey JNGIOHRDWMHQEK-HGRMZGSSSA-N
SMILES C=1(C=C(C2=C(C1)OC(=CC2=O)C3=CC=C(C=C3)OC)O)O[C@H]4[C@H](C([C@@H](C(O4)C(=O)O)O)O)O[C@H]5[C@H](C([C@@H](C(O5)C(=O)O)O)O)O
ChEBI Ontology
Outgoing 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 Xref Database
LMPK12110451 LIPID MAPS
View more database links
Last Modified
13 February 2018