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CHEBI:744 - 16-hydroxyphorbol 13-decanoate 12-palmitate

ChEBI IDCHEBI:744
ChEBI Name16-hydroxyphorbol 13-decanoate 12-palmitate
Stars
DefinitionA phorbol ester that consists of 16-hydroxyphorbol bearing O-hexadecanoyl (palmitoyl) and O-decanoyl substituents at position 12 and 13 respectively.
Last Modified6 February 2018
DownloadsMolfile
FormulaC38H60O9
Net Charge0
Average Mass660.889
Monoisotopic Mass660.42373
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)CCCCCCCCCCCCCCC)[C@@]2(OC(C)=O)[C@](C)(CO)[C@@]12[H]
InChIInChI=1S/C38H60O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-31(42)46-34-26(3)37(45)29(32-35(5,24-40)38(32,34)47-27(4)41)21-28(23-39)22-36(44)30(37)20-25(2)33(36)43/h20-21,26,29-30,32,34,39-40,44-45H,6-19,22-24H2,1-5H3/t26-,29+,30-,32-,34-,35-,36-,37-,38-/m1/s1
InChIKeyDYHBGVHTKOPQDM-SGPTVBMASA-N
ChEBI Ontology
Outgoing Relation(s)
16-hydroxyphorbol 13-decanoate 12-palmitate (CHEBI:744) is a phorbol ester (CHEBI:37532)
16-hydroxyphorbol 13-decanoate 12-palmitate (CHEBI:744) is a tertiary α-hydroxy ketone (CHEBI:139592)
IUPAC Name 
(1S,1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acetoxy-4a,7b-dihydroxy-1,3-bis(hydroxymethyl)-1,6,8-trimethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl hexadecanoate
Synonyms  Source
12-O-Palmitoyl-16-hydroxyphorbol 13-acetateKEGG COMPOUND
Croton factor F1KEGG COMPOUND
12-O-hexadecanoyl-16-hydroxyphorbol-13-acetateChemIDplus
Manual XrefsDatabases
C09153KEGG COMPOUND
C00003464KNApSAcK
Registry NumbersSources
Reaxys:2320230Reaxys
CAS:53202-98-5KEGG COMPOUND
CAS:53202-98-5ChemIDplus