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CHEBI:17598 - phorbol 12,13-dibutanoate

ChEBI IDCHEBI:17598
ChEBI Namephorbol 12,13-dibutanoate
Stars
Secondary ChEBI IDsCHEBI:8117, CHEBI:8120, CHEBI:14789, CHEBI:26015
Last Modified7 February 2018
DownloadsMolfile
FormulaC28H40O8
Net Charge0
Average Mass504.620
Monoisotopic Mass504.27232
SMILES[H][C@@]12C=C(C)C(=O)[C@@]1(O)CC(CO)=C[C@]1([H])[C@]2(O)[C@H](C)[C@@H](OC(=O)CCC)[C@@]2(OC(=O)CCC)C(C)(C)[C@@]12[H]
InChIInChI=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
InChIKeyBQJRUJTZSGYBEZ-YVQNUNKESA-N
ChEBI Ontology
Outgoing Relation(s)
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  Source
Phorbol 12,13-dibutanoateKEGG COMPOUND
Phorbol-12,13-dibutyrateKEGG COMPOUND
phorbol 12,13-dibutyrateChemIDplus
PDBuChEBI
UniProt Name  Source
phorbol 12,13-dibutanoateUniProt
Manual XrefsDatabases
C03634KEGG COMPOUND
Registry NumbersSources
Beilstein:6551234Beilstein
CAS:37558-16-0ChemIDplus
CAS:37558-16-0KEGG COMPOUND