EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:5923 - Ingenol 3,20-dibenzoate

ChEBI IDCHEBI:5923
ChEBI NameIngenol 3,20-dibenzoate
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC34H36O7
Net Charge0
Average Mass556.655
Monoisotopic Mass556.24610
SMILESCC1=C[C@]23C(=O)[C@@H](C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C
InChIInChI=1S/C34H36O7/c1-19-17-33-20(2)15-25-26(32(25,3)4)24(28(33)36)16-23(18-40-30(37)21-11-7-5-8-12-21)27(35)34(33,39)29(19)41-31(38)22-13-9-6-10-14-22/h5-14,16-17,20,24-27,29,35,39H,15,18H2,1-4H3/t20-,24+,25-,26+,27-,29+,33+,34+/m1/s1
InChIKeyGIMKEHNOTHXONN-NXBFFCPZSA-N
ChEBI Ontology
Outgoing Relation(s)
Ingenol 3,20-dibenzoate (CHEBI:5923) is a benzoate ester (CHEBI:36054)
Synonym  Source
Ingenol 3,20-dibenzoateKEGG COMPOUND
Manual XrefsDatabases
C09113KEGG COMPOUND
C00003440KNApSAcK
Registry NumbersSources
CAS:59086-90-7KEGG COMPOUND