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CHEBI:743 - pedilstatin

ChEBI IDCHEBI:743
ChEBI Namepedilstatin
Stars
DefinitionA phorbol ester that is 4-deoxyphorbol in which the hydroxy groups at positions 12 and 13 have been replaced by octa-2,4-dienoyloxy and acetyloxy groups respectively.
Last Modified10 July 2018
DownloadsMolfile
FormulaC30H40O7
Net Charge0
Average Mass512.643
Monoisotopic Mass512.27740
SMILES[H][C@@]12C=C(C)C(=O)[C@]1([H])CC(CO)=C[C@]1([H])[C@]2(O)[C@H](C)[C@@H](OC(=O)/C=C\C=C\CCC)[C@@]2(OC(C)=O)C(C)(C)[C@@]12[H]
InChIInChI=1S/C30H40O7/c1-7-8-9-10-11-12-24(33)36-27-18(3)29(35)22-13-17(2)25(34)21(22)14-20(16-31)15-23(29)26-28(5,6)30(26,27)37-19(4)32/h9-13,15,18,21-23,26-27,31,35H,7-8,14,16H2,1-6H3/b10-9+,12-11-/t18-,21-,22-,23+,26-,27-,29+,30-/m1/s1
InChIKeyALKHEZOKTHCOBM-GTBZSHDQSA-N
Roles Classification
Biological Role:
plant metabolite  Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
ChEBI Ontology
Outgoing Relation(s)
pedilstatin (CHEBI:743) has role plant metabolite (CHEBI:76924)
pedilstatin (CHEBI:743) is a acetate ester (CHEBI:47622)
pedilstatin (CHEBI:743) is a phorbol ester (CHEBI:37532)
pedilstatin (CHEBI:743) is a primary allylic alcohol (CHEBI:134394)
IUPAC Name 
(1aR,1bS,4aR,7aR,7bR,8R,9R,9aS)-9a-acetoxy-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl (2Z,4E)-octa-2,4-dienoate
Synonyms  Source
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetateKEGG COMPOUND
4-deoxy-4α-phorbol 13-acetate 12-(2Z,4E)-octa-2,4-dienoateChEBI
12-O-2Z,4E-Octadienoyl-4-deoxyphorbol 13-acetateKEGG COMPOUND
13-O-acetyl-12-O-(2'Z,4'E-octadienoyl)-4α-deoxyphorbolChemIDplus
Manual XrefsDatabases
C09143KEGG COMPOUND
C00003459KNApSAcK
Registry NumbersSources
Reaxys:9307428Reaxys
CAS:70028-76-1KEGG COMPOUND
CAS:70028-76-1ChemIDplus
Citations