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CHEBI:192227 - Pectenotoxin 3

ChEBI IDCHEBI:192227
ChEBI NamePectenotoxin 3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H68O15
Net Charge0
Average Mass873.046
Monoisotopic Mass872.45582
SMILES[H][C@@]12/C=C/C(C)=C/[C@H](C)C[C@@]3(C)CC[C@@]([H])(O3)C34CC[C@](C=O)(C[C@@]([H])(O3)[C@@]3([H])O[C@](C)(CC3=O)[C@@H](O)[C@]3([H])CCC5(CCC[C@]([H])(O5)[C@@H](C)C(=O)OC1C[C@@]([H])([C@@]1(O)OCC[C@@H](C)[C@H]1O)O2)O3)O4
InChIInChI=1S/C47H68O15/c1-26-9-10-32-34(21-37(55-32)47(53)39(50)28(3)13-19-54-47)56-41(52)29(4)31-8-7-14-45(57-31)16-11-33(58-45)40(51)43(6)23-30(49)38(61-43)35-24-44(25-48)17-18-46(59-35,62-44)36-12-15-42(5,60-36)22-27(2)20-26/h9-10,20,25,27-29,31-40,50-51,53H,7-8,11-19,21-24H2,1-6H3/b10-9+,26-20+/t27-,28+,29+,31-,32+,33-,34?,35+,36+,37-,38-,39+,40-,42+,43+,44+,45?,46?,47+/m0/s1
InChIKeyBFHAYPLBUQVNNJ-GIUXHGRCSA-N
Species of MetaboliteComponentSourceComments
Marine plankton environmental sample (ncbitaxon:632957) - MetaboLights (MTBLS4424) Found in endometabolome.
Roles Classification
Biological Role:
marine metabolite  Any metabolite produced during a metabolic reaction in marine macro- and microorganisms.
ChEBI Ontology
Outgoing Relation(s)
Pectenotoxin 3 (CHEBI:192227) has role marine metabolite (CHEBI:76507)
Pectenotoxin 3 (CHEBI:192227) is a polycyclic ether (CHEBI:36468)
Pectenotoxin 3 (CHEBI:192227) is a spiroketal (CHEBI:72600)
IUPAC Name 
(2R,5R,7R,8E,10E,12R,14S,19R,20S,27S,28S,29R,32R,33R,35R)-14-[(2S,3R,4R)-2,3-dihydroxy-4-methyloxan-2-yl]-28-hydroxy-5,7,9,19,29-pentamethyl-18,31-dioxo-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-35-carbaldehyde
Manual XrefsDatabases
4946263ChemSpider
Registry NumbersSources
CAS:97560-25-3ChemIDplus