CHEBI:5923 - Ingenol 3,20-dibenzoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name Ingenol 3,20-dibenzoate
ChEBI ID CHEBI:5923
Stars This entity has been manually annotated by a third party.
Supplier Information
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Formula C34H36O7
Net Charge 0
Average Mass 556.647
Monoisotopic Mass 556.24610
InChI InChI=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
InChIKey GIMKEHNOTHXONN-NXBFFCPZSA-N
SMILES C[C@@H]1C[C@@H]2[C@H]([C@@H]3C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]4(O)[C@@H](OC(=O)c5ccccc5)C(C)=C[C@@]14C3=O)C2(C)C
ChEBI Ontology
Outgoing Ingenol 3,20-dibenzoate (CHEBI:5923) is a benzoate ester (CHEBI:36054)
Synonym Source
Ingenol 3,20-dibenzoate KEGG COMPOUND
Manual Xrefs Databases
C00003440 KNApSAcK
C09113 KEGG COMPOUND
View more database links
Registry Number Type Source
59086-90-7 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014