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CHEBI:4660 - 12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)

ChEBI IDCHEBI:4660
ChEBI Name12-deoxyphorbol 20-acetate 13-(2-methylbutanoate)
Stars
DefinitionA phorbol ester that is 12-deoxyphorbol in which the hydroxy groups at positions 13 and 20 have been converted to their respective 2-methylbutanoate and acetate esters.
Last Modified6 February 2018
DownloadsMolfile
FormulaC27H38O7
Net Charge0
Average Mass474.594
Monoisotopic Mass474.26175
SMILES[H][C@@]12C=C(C)C(=O)[C@@]1(O)CC(COC(C)=O)=C[C@]1([H])[C@]2(O)[C@H](C)C[C@@]2(OC(=O)C(C)CC)C(C)(C)[C@@]12[H]
InChIInChI=1S/C27H38O7/c1-8-14(2)23(30)34-26-11-16(4)27(32)19(21(26)24(26,6)7)10-18(13-33-17(5)28)12-25(31)20(27)9-15(3)22(25)29/h9-10,14,16,19-21,31-32H,8,11-13H2,1-7H3/t14?,16-,19+,20-,21-,25-,26+,27-/m1/s1
InChIKeyQOSLYAARSBMQOF-NBJLYKDOSA-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)
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) (CHEBI:4660) has role plant metabolite (CHEBI:76924)
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) (CHEBI:4660) is a acetate ester (CHEBI:47622)
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) (CHEBI:4660) is a butyrate ester (CHEBI:50477)
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) (CHEBI:4660) is a phorbol ester (CHEBI:37532)
12-deoxyphorbol 20-acetate 13-(2-methylbutanoate) (CHEBI:4660) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(1aR,1bS,4aR,7aS,7bR,8R,9aS)-3-(acetoxymethyl)-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl 2-methylbutanoate
Synonyms  Source
Diterpenoid EF-DKEGG COMPOUND
12-Deoxy-phorbol-13-alpha-methylbutyrate-20-acetateKEGG COMPOUND
12-deoxy-phorbol, 20-acetate-13-(2-methylbutyrate)ChemIDplus
Manual XrefsDatabases
C09086KEGG COMPOUND
C00003422KNApSAcK
Registry NumbersSources
Reaxys:2685829Reaxys
CAS:25090-73-7KEGG COMPOUND
CAS:25090-73-7ChemIDplus