EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:28366 - phorbol 13-decanoate 12-tiglate

ChEBI IDCHEBI:28366
ChEBI Namephorbol 13-decanoate 12-tiglate
Stars
Secondary ChEBI IDsCHEBI:8118, CHEBI:26016
Last Modified7 February 2018
DownloadsMolfile
FormulaC35H52O8
Net Charge0
Average Mass600.793
Monoisotopic Mass600.36622
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)/C(C)=C/C)[C@@]2(OC(=O)CCCCCCCCC)C(C)(C)[C@@]12[H]
InChIInChI=1S/C35H52O8/c1-8-10-11-12-13-14-15-16-27(37)43-35-28(32(35,6)7)25-18-24(20-36)19-33(40)26(17-22(4)29(33)38)34(25,41)23(5)30(35)42-31(39)21(3)9-2/h9,17-18,23,25-26,28,30,36,40-41H,8,10-16,19-20H2,1-7H3/b21-9+/t23-,25+,26-,28-,30-,33-,34-,35-/m1/s1
InChIKeyQWYNFKKVBDGBLL-KFWZAFQTSA-N
ChEBI Ontology
Outgoing Relation(s)
phorbol 13-decanoate 12-tiglate (CHEBI:28366) is a decanoate ester (CHEBI:87658)
phorbol 13-decanoate 12-tiglate (CHEBI:28366) is a phorbol ester (CHEBI:37532)
phorbol 13-decanoate 12-tiglate (CHEBI:28366) 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-9-{[(2E)-2-methylbut-2-enoyl]oxy}-5-oxo-1,1a,1b,4,4a,5,7a,7b,8,9-decahydro-9aH-cyclopropa[3,4]benzo[1,2-e]azulen-9a-yl decanoate
Synonyms  Source
Phorbol 12-tiglate 13-decanoateKEGG COMPOUND
phorbol caprate, tiglateChemIDplus
Manual XrefsDatabases
C09157KEGG COMPOUND
C00003466KNApSAcK
Registry NumbersSources
CAS:59086-92-9KEGG COMPOUND
CAS:59086-92-9ChemIDplus