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CHEBI:3352 - Candletoxin A

Default Structure
ChEBI IDCHEBI:3352
ChEBI NameCandletoxin A
Stars
Last Modified28 July 2014
DownloadsMolfile
FormulaC35H44O9
Net Charge0
Average Mass608.728
Monoisotopic Mass608.29853
SMILES[H]C(C)(CC)C(=O)OC[C@@]1(C)[C@]2(OC(=O)Cc3ccccc3)C[C@@H](C)[C@]3(O)[C@]4([H])C=C(C)C(=O)[C@@]4(O)CC(COC(C)=O)=C[C@@]3([H])[C@]12[H]
InChIInChI=1S/C35H44O9/c1-7-20(2)31(39)43-19-32(6)29-26-14-25(18-42-23(5)36)17-33(40)27(13-21(3)30(33)38)35(26,41)22(4)16-34(29,32)44-28(37)15-24-11-9-8-10-12-24/h8-14,20,22,26-27,29,40-41H,7,15-19H2,1-6H3/t20?,22-,26+,27-,29-,32-,33-,34+,35-/m1/s1
InChIKeyRWBRLONUEAWHRE-HBLGUWCISA-N
ChEBI Ontology
Outgoing Relation(s)
Candletoxin A (CHEBI:3352) is a phorbol ester (CHEBI:37532)
Synonym  Source
Candletoxin AKEGG COMPOUND
Manual XrefsDatabases
C00003409KNApSAcK
C09068KEGG COMPOUND
Registry NumbersSources
CAS:64854-99-5KEGG COMPOUND