CHEBI:45127 - phorbol 13-acetate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name phorbol 13-acetate
ChEBI ID CHEBI:45127
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:37538, CHEBI:45121
Supplier Information
Download Molfile XML SDF
more structures >>
Formula C22H30O7
Net Charge 0
Average Mass 406.46940
Monoisotopic Mass 406.19915
InChI InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1
InChIKey SDSVJYOOAPRSDA-RPCQODIISA-N
SMILES [H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](O)[C@]1(OC(C)=O)[C@@]2([H])C1(C)C
ChEBI Ontology
Outgoing phorbol 13-acetate (CHEBI:45127) is a phorbol ester (CHEBI:37532)
IUPAC Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b,9-trihydroxy-3-(hydroxymethyl)-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 acetate
Synonyms Sources
13-ACETYLPHORBOL PDBeChem
phorbol 13-monoacetate ChemIDplus
phorbol-13-acetate ChemIDplus
Manual Xrefs Databases
DB04376 DrugBank
PRB PDBeChem
View more database links
Registry Numbers Types Sources
2342543 Beilstein Registry Number Beilstein
32752-29-7 CAS Registry Number ChemIDplus
Last Modified
13 September 2007