CHEBI:17598 - phorbol 12,13-dibutanoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name phorbol 12,13-dibutanoate
ChEBI ID CHEBI:17598
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:8117, CHEBI:14789, CHEBI:26015, CHEBI:8120
Supplier Information
Download Molfile XML SDF
Formula C28H40O8
Net Charge 0
Average Mass 504.61240
Monoisotopic Mass 504.27232
InChI InChI=1S/C28H40O8/c1-7-9-20(30)35-24-16(4)27(34)18(22-25(5,6)28(22,24)36-21(31)10-8-2)12-17(14-29)13-26(33)19(27)11-15(3)23(26)32/h11-12,16,18-19,22,24,29,33-34H,7-10,13-14H2,1-6H3/t16-,18+,19-,22-,24-,26-,27-,28-/m1/s1
InChIKey BQJRUJTZSGYBEZ-YVQNUNKESA-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](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C
ChEBI Ontology
Outgoing phorbol 12,13-dibutanoate (CHEBI:17598) is a butyrate ester (CHEBI:50477)
phorbol 12,13-dibutanoate (CHEBI:17598) is a phorbol ester (CHEBI:37532)
phorbol 12,13-dibutanoate (CHEBI:17598) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-4a,7b-dihydroxy-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]azulene-9,9a-diyl dibutanoate
Synonyms Sources
PDBu ChEBI
Phorbol 12,13-dibutanoate KEGG COMPOUND
phorbol 12,13-dibutanoate UniProt
phorbol 12,13-dibutyrate ChemIDplus
Phorbol-12,13-dibutyrate KEGG COMPOUND
Manual Xref Database
C03634 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
37558-16-0 CAS Registry Number ChemIDplus
6551234 Beilstein Registry Number Beilstein
Last Modified
07 February 2018