CHEBI:4941 - 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate
ChEBI ID CHEBI:4941
ChEBI ASCII Name 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate
Definition A phorbol ester that consists of 4-deoxyphorbol bearing O-acetyl and O-[13-(2Z,4E,6E)-deca-2,4,6-trienoyl] substituents at position 12 and 13 respectively.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C32H42O7
Net Charge 0
Average Mass 538.67168
Monoisotopic Mass 538.29305
InChI InChI=1S/C32H42O7/c1-7-8-9-10-11-12-13-14-26(35)39-32-28(30(32,5)6)25-17-22(18-33)16-23-24(15-19(2)27(23)36)31(25,37)20(3)29(32)38-21(4)34/h9-15,17,20,23-25,28-29,33,37H,7-8,16,18H2,1-6H3/b10-9+,12-11+,14-13-/t20-,23+,24-,25+,28-,29-,31+,32-/m1/s1
InChIKey HZIPPZZEKIZPCY-PYANXVGJSA-N
SMILES [H][C@]12CC(CO)=C[C@@]3([H])[C@]4([H])C(C)(C)[C@]4(OC(=O)\C=C/C=C/C=C/CCC)[C@H](OC(C)=O)[C@@H](C)[C@]3(O)[C@]1([H])C=C(C)C2=O
ChEBI Ontology
Outgoing 4-deoxyphorbol 12-acetate 13-(2Z,4E,6E)-deca-2,4,6-trienoate (CHEBI:4941) is a phorbol ester (CHEBI:37532)
IUPAC Name
(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9-acetoxy-7b-hydroxy-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]azulen-9a-yl (2Z,4E,6E)-deca-2,4,6-trienoate
Synonym Source
Euphorbia factor Ti2 KEGG COMPOUND
Manual Xrefs Databases
C00003425 KNApSAcK
C09091 KEGG COMPOUND
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Registry Number Type Source
64180-96-7 CAS Registry Number KEGG COMPOUND
Last Modified
28 July 2014