CHEBI:28366 - phorbol 13-decanoate 12-tiglate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name phorbol 13-decanoate 12-tiglate
ChEBI ID CHEBI:28366
Stars This entity has been manually annotated by the ChEBI Team.
Secondary ChEBI IDs CHEBI:26016, CHEBI:8118
Supplier Information
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Formula C35H52O8
Net Charge 0
Average Mass 600.78258
Monoisotopic Mass 600.366
InChI InChI=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
InChIKey QWYNFKKVBDGBLL-KFWZAFQTSA-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)C(\C)=C\C)[C@]1(OC(=O)CCCCCCCCC)[C@@]2([H])C1(C)C
ChEBI Ontology
Outgoing 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 Sources
Phorbol 12-tiglate 13-decanoate KEGG COMPOUND
phorbol caprate, tiglate ChemIDplus
Database Links Databases
C00003466 KNApSAcK
C09157 KEGG COMPOUND
View more database links
Registry Numbers Types Sources
59086-92-9 CAS Registry Number KEGG COMPOUND
59086-92-9 CAS Registry Number ChemIDplus
Last Modified
07 February 2018