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CHEBI:189874 - Pectenotoxin 2

ChEBI IDCHEBI:189874
ChEBI NamePectenotoxin 2
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H70O14
Net Charge0
Average Mass859.063
Monoisotopic Mass858.47656
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@@]3([H])O[C@](C)(CC3=O)[C@@H](O)[C@]3([H])CC[C@@]5(CCC[C@]([H])(O5)[C@@H](C)C(=O)O[C@]1([H])C[C@@]([H])([C@@]1(O)OCC[C@@H](C)[C@H]1O)O2)O3)O4
InChIInChI=1S/C47H70O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27-29,31-40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,28+,29+,31-,32+,33-,34+,35+,36+,37-,38-,39+,40-,42+,43-,44+,45+,46-,47+/m0/s1
InChIKeyPTKFEDGHUVZLPL-LLUYWJARSA-N
Species of MetaboliteComponentSourceComments
marine plankton environmental sample (ncbitaxon:632957) endometabolome MetaboLights (MTBLS3038)
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
Pectenotoxin 2 (CHEBI:189874) has role marine metabolite (CHEBI:76507)
Pectenotoxin 2 (CHEBI:189874) is a polycyclic ether (CHEBI:36468)
Pectenotoxin 2 (CHEBI:189874) is a spiroketal (CHEBI:72600)
IUPAC Name 
(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-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
Manual XrefsDatabases
4941948ChemSpider
C20012KEGG COMPOUND
Registry NumbersSources
CAS:97564-91-5ChemIDplus