EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:142397 - pectenotoxin-11

ChEBI IDCHEBI:142397
ChEBI Namepectenotoxin-11
Stars
DefinitionA cyclic polyether isolated from the toxic dinoflagellate Dinophysis acuta.
Last Modified8 October 2018
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC47H70O15
Net Charge0
Average Mass875.062
Monoisotopic Mass874.47147
SMILES[H][C@@]12/C=C/C(C)=C/[C@H](C)C[C@@]3(C)CC[C@@H](O3)[C@@]34CC[C@@](C)(C[C@@H](O3)[C@H]3O[C@](C)(CC3=O)[C@@H](O)[C@@H]3CC[C@@]5(CCC[C@H](O5)[C@@H](C)C(=O)O[C@@H]1[C@H](O)[C@@H]([C@@]1(O)OCC[C@@H](C)[C@H]1O)O2)O3)O4
InChIInChI=1S/C47H70O15/c1-25-10-11-31-37(35(49)40(55-31)47(53)38(50)27(3)14-20-54-47)56-41(52)28(4)30-9-8-15-45(57-30)17-12-32(58-45)39(51)44(7)23-29(48)36(61-44)33-24-43(6)18-19-46(59-33,62-43)34-13-16-42(5,60-34)22-26(2)21-25/h10-11,21,26-28,30-40,49-51,53H,8-9,12-20,22-24H2,1-7H3/b11-10+,25-21+/t26-,27+,28+,30-,31+,32-,33+,34+,35-,36-,37-,38+,39-,40-,42+,43-,44+,45+,46-,47-/m0/s1
InChIKeyASJMRRUHURWTNM-NCWQDUMVSA-N
Species of MetaboliteComponentSourceComments
Dinophysis acuta (ncbitaxon:150597) - PubMed (16485908)
Roles Classification
Biological Role:
toxin  Poisonous substance produced by a biological organism such as a microbe, animal or plant.
ChEBI Ontology
Outgoing Relation(s)
pectenotoxin-11 (CHEBI:142397) has role toxin (CHEBI:27026)
pectenotoxin-11 (CHEBI:142397) is a polyether (CHEBI:46774)
IUPAC Name 
(1S,2R,5R,7R,8E,10E,12R,14S,15S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-15,28-dihydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dione
Synonyms  Source
(34S)-hydroxypectenotoxin-2ChEBI
pectenotoxin 11ChEBI
(1S,2R,5R,7R,8E,10E,12R,14S,15S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyltetrahydro-2H-pyran-2-yl]-15,28-dihydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.11,35.12,5.120,24.124,27.129,32.012,16]tritetraconta-8,10-diene-18,31-dioneIUPAC
PTX11ChEBI
Citations